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Screening compounds

Simetride

Also known as Simetrida, Kyorin AP 2, Simetridum

CAS 154-82-5Formula C28H38N2O6Molar mass 498.62 g/mol
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Simetride chemical structure, C28H38N2O6, CAS 154-82-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
154-82-5
Formula
C28H38N2O6
Molar mass
498.62 g/mol
HS code
293359
Category
Screening compounds

What is Simetride?

Plain description, key identifiers and synonyms

Simetride is an alkylbenzene.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2-(2-methoxy-4-propylphenoxy)-1-[4-[2-(2-methoxy-4-propylphenoxy)acetyl]piperazin-1-yl]ethanone
CAS number
154-82-5 CAS number cross-checked
Molecular formula
C28H38N2O6
UNII
QU6P2P8XLW
InChIKey
IMOLVSPMDGCLMB-UHFFFAOYSA-N
InChI
InChI=1S/C28H38N2O6/c1-5-7-21-9-11-23(25(17-21)33-3)35-19-27(31)29-13-15-30(16-14-29)28(32)20-36-24-12-10-22(8-6-2)18-26(24)34-4/h9-12,17-18H,5-8,13-16,19-20H2,1-4H3
SMILES (canonical and isomeric)
CCCC1=CC(=C(C=C1)OCC(=O)N2CCN(CC2)C(=O)COC3=C(C=C(C=C3)CCC)OC)OC

Synonyms

  • Simetrida
  • Kyorin AP 2
  • Simetridum
  • 1,4-Bis((2-methoxy-4-propylphenoxy)acetyl)piperazine
  • Simetride (JAN)
  • Piperazine, 1,4-bis((2-methoxy-4-propylphenoxy)acetyl)-
  • 5-23-01-00074 (Beilstein Handbook Reference)
  • Simetridum (INN-Latin)
  • Simetrida (INN-Spanish)
  • AP 2
  • 2-(2-methoxy-4-propylphenoxy)-1-[4-[2-(2-methoxy-4-propylphenoxy)acetyl]piperazin-1-yl]ethanone
  • Simetrid
  • 1,1'-(Piperazine-1,4-diyl)bis[2-(2-methoxy-4-propylphenoxy)ethan-1-one]

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
498.62 g/molcalc.
Exact mass
498.273 Dacalc.
LogP (octanol/water)
3.74calc.
Topological polar surface area
77.54 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
12calc.
Heavy atoms
36calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.5calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(COc1ccccc1)N1CCN(C(=O)COc2ccccc2)CC1

O=C(COc1ccccc1)N1CCN(C(=O)COc2ccccc2)CC1

3 rings, 26 atoms, the 1,4-Bis(phenoxyacetyl)piperazine ring system.

28 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Simetride suppliers

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Where suppliers are based

1 supplier in 1 country

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Simetride price

Indicative price range per kg from live supplier offers

No published prices right now

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Simetride is traded under.

HS 2933.59Indicative HS code

Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other

World exports in 2024
$18.4B
+10.5% vs 2023, imports $24.8B
2019 to 2024
Top exporters
  1. Ireland43.6%
  2. Switzerland * partner reported26.3%
  3. China7.9%
Top importers
  1. Slovenia30.3%
  2. United States30.1%
  3. Germany15.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Simetride is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Simetride, based on the data on this page

What is Simetride?

Simetride is an alkylbenzene.

What is the CAS number of Simetride?

The CAS registry number of Simetride is 154-82-5.

What is the molecular formula and weight of Simetride?

The molecular formula of Simetride is C28H38N2O6 and its molar mass is 498.62 g/mol.

What is Simetride used for?

Known uses and roles of Simetride include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Simetride hazardous?

No GHS hazard classification for Simetride is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Simetride?

Simetride is usually classified under HS code 293359 (Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Simetride?

CompoundList lists 1 supplier of Simetride in China. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Simetride?

Suppliers quote Simetride on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Simetride

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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