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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

1 API Suppliers, 1 JDMF

1 API Suppliers
1 JDMF

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Also known as: 154-82-5, Kyorin ap 2, Ap 2, 1,4-bis((2-methoxy-4-propylphenoxy)acetyl)piperazine, Qu6p2p8xlw, 2-(2-methoxy-4-propylphenoxy)-1-[4-[2-(2-methoxy-4-propylphenoxy)acetyl]piperazin-1-yl]ethanone

Molecular Formula

C₂₈H₃₈N₂O₆

Molecular Weight

498.6 g/mol

InChI Key

IMOLVSPMDGCLMB-UHFFFAOYSA-N

FDA UNII

QU6P2P8XLW

1 2D Structure

Simetride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2-methoxy-4-propylphenoxy)-1-[4-[2-(2-methoxy-4-propylphenoxy)acetyl]piperazin-1-yl]ethanone

2.1.2 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

2.1.3 InChI Key

IMOLVSPMDGCLMB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCC1=CC(=C(C=C1)OCC(=O)N2CCN(CC2)C(=O)COC3=C(C=C(C=C3)CCC)OC)OC

2.2 Other Identifiers

2.2.1 UNII

QU6P2P8XLW

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 154-82-5

2. Kyorin Ap 2

3. Ap 2

4. 1,4-bis((2-methoxy-4-propylphenoxy)acetyl)piperazine

5. Qu6p2p8xlw

6. 2-(2-methoxy-4-propylphenoxy)-1-[4-[2-(2-methoxy-4-propylphenoxy)acetyl]piperazin-1-yl]ethanone

7. Piperazine, 1,4-bis((2-methoxy-4-propylphenoxy)acetyl)-

8. Simetride (jan)

9. Simetride [jan]

10. Simetridum

11. Simetrida

12. Simetride [inn:jan]

13. Simetridum [inn-latin]

14. Simetrida [inn-spanish]

15. Unii-qu6p2p8xlw

16. Brn 0772468

17. Simetrid

18. Simetride [inn]

19. Simetride [mi]

20. Simetride [who-dd]

21. Dsstox_cid_31440

22. Dsstox_rid_97326

23. Dsstox_gsid_57651

24. Oprea1_600151

25. Schembl25385

26. Chembl2104924

27. Dtxsid2057651

28. Chebi:134727

29. Tox21_113703

30. Ncgc00249927-01

31. Cas-154-82-5

32. D01962

33. Q27287491

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₈N₂O₆
Molecular Weight	498.6 g/mol
XLogP3	5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	12
Exact Mass	498.27298694 g/mol
Monoisotopic Mass	498.27298694 g/mol
Topological Polar Surface Area	77.5 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	612
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1