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CAS 147770-06-7
PharmaCompass
CAS 147770-06-7
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), Unii-3g7o9lrt91, 3g7o9lrt91, Ak159939
Molecular Formula
C29H40N2O4
Molecular Weight
480.649  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. Unii-3g7o9lrt91

5. 3g7o9lrt91

6. Ak159939

7. (+)-2-ethoxy-4-(n-3-methyl-1(s)-(2-(1-piperidinyl)phenyl)-butyl)carbamoylmethyl)

8. (s)-repaglinide Ethyl Ester

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

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

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

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

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

14. Repaglinide Specified Impurity D [ep]

15. Schembl391046

16. Ctk8e8147

17. Dtxsid30163798

18. Ftcmvlqjmixdsi-vwlotqadsa-n

19. Molport-006-395-857

20. Ks-00000q3f

21. Zinc22066288

22. Akos015950800

23. Acn-029908

24. Ds-9696

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

26. Aj-80943

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

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

29. Ab1004890

30. Ax8231984

31. Kb-307049

32. Rt-015314

33. Ft-0674346

34. X4909

35. J-008409

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

37. (s)-2-ethoxy-4-[2-[[3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]-benzoicacid Ethyl Ester; (s)-2-ethoxy-4-[[[n-[1-(2-piperidinophenyl)-3-methylbutyl]amino]carbonyl]methyl]benzoicacid Ethyl Ester

38. 2-ethoxy-4-[2-[[(1s)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]benzoic Acid Ethyl Ester

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

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

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

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

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

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

45. Ethyl (s)-ethoxy-4[n-1-(2-piperidino-phenyl)-3-methyl-1-butyl)amino Carbonyl]methyl Benzoate

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

47. 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 Weight 480.649 g/mol
Molecular Formula C29H40N2O4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Exact Mass480.299 g/mol
Monoisotopic Mass480.299 g/mol
Topological Polar Surface Area67.9 A^2
Heavy Atom Count35
Formal Charge0
Complexity649
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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