CAS 147770-06-7

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Also known as: 147770-06-7, (s)-ethyl 2-ethoxy-4-(2-((3-methyl-1-(2-(piperidin-1-yl)phenyl)butyl)amino)-2-oxoethyl)benzoate, (s)-repaglinide ethyl ester (repaglinide impurity), (s)-repaglinide ethyl ester, Ethyl 2-ethoxy-4-[2-[[(1s)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate, 3g7o9lrt91

Molecular Formula

C₂₉H₄₀N₂O₄

Molecular Weight

480.6 g/mol

InChI Key

FTCMVLQJMIXDSI-VWLOTQADSA-N

FDA UNII

3G7O9LRT91

1 2D Structure

CAS 147770-06-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate

2.1.2 InChI

InChI=1S/C29H40N2O4/c1-5-34-27-19-22(14-15-24(27)29(33)35-6-2)20-28(32)30-25(18-21(3)4)23-12-8-9-13-26(23)31-16-10-7-11-17-31/h8-9,12-15,19,21,25H,5-7,10-11,16-18,20H2,1-4H3,(H,30,32)/t25-/m0/s1

2.1.3 InChI Key

FTCMVLQJMIXDSI-VWLOTQADSA-N

2.1.4 Canonical SMILES

CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)OCC

2.1.5 Isomeric SMILES

CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)OCC

2.2 Other Identifiers

2.2.1 UNII

3G7O9LRT91

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 147770-06-7

2. (s)-ethyl 2-ethoxy-4-(2-((3-methyl-1-(2-(piperidin-1-yl)phenyl)butyl)amino)-2-oxoethyl)benzoate

3. (s)-repaglinide Ethyl Ester (repaglinide Impurity)

4. (s)-repaglinide Ethyl Ester

5. Ethyl 2-ethoxy-4-[2-[[(1s)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate

6. 3g7o9lrt91

7. (+)-ethyl 2-ethoxy-4-(((n-(1-(2-piperidinophenyl)-3-methyl-1-butyl)amino)carbonyl)methyl)benzoate

8. (s)-ethyl 2-ethoxy-4-(((n-(1-(2-piperidinophenyl)-3-methyl-1-butyl)amino)carbonyl)methyl)benzoate

9. Benzoic Acid, 2-ethoxy-4-(2-(((1s)-3-methyl-1-(2-(1-piperidinyl)phenyl)butyl)amino)-2-oxoethyl)-, Ethyl Ester

10. Ethyl 2-ethoxy-4-(2-(((1s)-3-methyl-1-(2-(piperidin-1-yl)phenyl)butyl)amino)-2-oxoethyl)benzoate

11. (s)-2-ethoxy-4-(2-(3-methyl-1-(2-(piperidin-1-yl)phenyl)butylamino)-2-oxoethyl)benzoic Acid Ethyl Ester

12. Benzoic Acid, 2-ethoxy-4-[2-[[(1s)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]-, Ethyl Ester

13. Ethyl 2-ethoxy-4-[2-[[(1s)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl]amino]-2-oxoethyl]benzoate (repaglinide Ethyl Ester)

14. Repaglinide Impurity

15. Unii-3g7o9lrt91

16. Ethyl (s)-2-ethoxy-4-[n-[1-(2-piperidinophenyl)-3-methyl-1-butyl]aminocarbonylmethyl]benzoate

17. Ethyl (s)-2-ethoxy-4-[n-{1-(2-piperidinophenyl)-3-methyl-1-butyl}aminocarbonylmethyl]benzoate

18. Repaglinide Specified Impurity D [ep]

19. Ec 604-604-0

20. Schembl391046

21. Dtxsid30163798

22. Mfcd12911752

23. Zinc22066288

24. Akos015950800

25. Ds-9696

26. (+)-2-ethoxy-4-(n-3-methyl-1(s)-(2-(1-piperidinyl)phenyl)-butyl)carbamoylmethyl)

27. 2-ethoxy-4-(3-((s)-3-methy-1-(2-piperidin-1-yl-phenyl)-butylamino)-2-oxo-propyl)-benzoic Acid Ethyl Ester

28. Cs-0151514

29. Repaglinide Impurity D [ep Impurity]

30. Repaglinide Ethyl Ester [usp Impurity]

31. F52837

32. A884400

33. J-008409

34. Q27257171

35. (s)-ethyl2-ethoxy-4-(2-((3-methyl-1-(2-(piperidin-1-yl)phenyl)butyl)amino)-2-oxoethyl)benzoate

36. Benzoic Acid,2-ethoxy-4-[2-[[(1s)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]-,ethyl Ester

37. Ethyl (s)-2-ethoxy-4-(2-((3-methyl-1-(2-(piperidin-1-yl)phenyl)butyl)amino)-2-oxoethyl)benzoate

38. Ethyl (s)-2-ethoxy-4-[n-(1-(2-piperidino-phenyl)-3-methyl-1-butyl)-amino Carbonylmethyl]-benzoate

39. Ethyl (s)-2-ethoxy-4-[n-(1-(2-piperidino-phenyl)-3-methyl-1-butyl)-aminocarbonyl Methyl]-benzoate

40. Ethyl (s)-2-ethoxy-4-[n-(1-(2-piperidino-phenyl)-3-methyl-1-butyl)-aminocarbonylmethyl]-benzoate

41. Ethyl (s)-2-ethoxy-4-[n-(1-(2-piperidino-phenyl)-3-methyl-1-butyl)-aminocarbonylmethyl]benzoate

42. Ethyl (s)-2-ethoxy-4-[n-{1-(2-piperidinophenyl)-3-methyl-1-butyl}-aminocarbonylmethyl]benzoate

43. Ethyl(s)-2-ethoxy-4-[n-[1-(2-piperidinophenyl)-3-methyl-1-butyl]aminocarbonyl Methyl]benzoate

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₄₀N₂O₄
Molecular Weight	480.6 g/mol
XLogP3	5.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	12
Exact Mass	480.29880776 g/mol
Monoisotopic Mass	480.29880776 g/mol
Topological Polar Surface Area	67.9 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	649
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1