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Also known as: 211915-84-3, 3-[[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1h-benzimidazol-5-yl]carbonyl]pyridin-2-ylamino]propionic acid ethyl ester, Ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate, Dabigatran impurity i, Ethyl 3-(2-((4-cyanophenylamino)methyl)-1-methyl-n-(pyridin-2-yl)-1h-benzo[d]imidazole-5-carboxamido)propanoate, 3-({2-[(4-cyano-phenylamino)-methyl]-1-methyl-1h-benzoimidazole-5-carbonyl}-pyridin-2-yl-amino)-propionic acid ethyl ester
Molecular Formula
C27H26N6O3
Molecular Weight
482.5  g/mol
InChI Key
OZBOESGNDSVMDK-UHFFFAOYSA-N

CAS 211915-84-3
1 2D Structure

CAS 211915-84-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
2.1.2 InChI
InChI=1S/C27H26N6O3/c1-3-36-26(34)13-15-33(24-6-4-5-14-29-24)27(35)20-9-12-23-22(16-20)31-25(32(23)2)18-30-21-10-7-19(17-28)8-11-21/h4-12,14,16,30H,3,13,15,18H2,1-2H3
2.1.3 InChI Key
OZBOESGNDSVMDK-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C#N)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 211915-84-3

2. 3-[[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1h-benzimidazol-5-yl]carbonyl]pyridin-2-ylamino]propionic Acid Ethyl Ester

3. Ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

4. Dabigatran Impurity I

5. Ethyl 3-(2-((4-cyanophenylamino)methyl)-1-methyl-n-(pyridin-2-yl)-1h-benzo[d]imidazole-5-carboxamido)propanoate

6. 3-({2-[(4-cyano-phenylamino)-methyl]-1-methyl-1h-benzoimidazole-5-carbonyl}-pyridin-2-yl-amino)-propionic Acid Ethyl Ester

7. 3-((2-[(4-cyano-phenylamino)-methyl]-1-methyl-1h-benzoimidazole-5-carbonyl)-pyridin-2-yl-amino)-propionic Acid Ethyl Ester

8. Cid 11627749

9. Dabigatran Intermediate 3

10. Schembl505917

11. Ozboesgndsvmdk-uhfffaoysa-

12. Amy4165

13. Dtxsid90469667

14. Bcp27981

15. Cs-m2456

16. Mfcd09833627

17. Zinc22011578

18. Akos015891389

19. Ac-7905

20. 3-({2-[(4-cyano-phenylamino)-methyl]-1-methyl-1h-benzoimidazole-5-carbonyl]pyridin-2-ylamino)propion

21. Ds-18531

22. Ethyl 3-(2-((4-cyanophenylamino)methyl)-1-methyl-n-(pyridin-2-yl)-1h-benzo[d]imidazole-5-carboxamido

23. Db-003914

24. A4584

25. Ft-0687614

26. Deacetamidine Cyano Dabigatran Ethyl Ester-[d3]

27. 915c843

28. Q-102528

29. 1-methyl-2-[n-(4-cyanophenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)-amide

30. 1-methyl-2-[n-(4-cyanophenyl)aminomethyl]benzimidazol-5-yl-carboxylic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)amide

31. 3-((2-(((4-cyanophenyl)aminomethyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)pyridin-2-ylamino)propionic Acid Ethyl Ester

32. 3-[[[2-[[(4-cyanophenyl) Amino]methyl] -1-methyl- 1h- Benzimidazol-5-yl]carbonyl]pyridin-2-ylamino]propionic Acid Ethyl Ester

33. 3-[[[2-[[(4-cyanophenyl) Amino]methyl]-1-methyl-1h-benzimidazol-5-yl]carbonyl]pyridin-2-ylamino]propionic Acid Ethyl Ester

34. 3-[[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1h-benzimidazol-5-yl]carbonyl]pyridin-2-ylamino]propanoic Acid Ethyl Ester

35. Ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-(2-pyridyl)amino]propanoate

36. Ethyl 3-{[(2-{[(4-cyanophenyl)amino]methyl}-1-methyl-1h-benzimidazol-5-yl)carbonyl](pyridin-2-yl)amino}propanoate

37. Ethyl N-{2-[(4-cyanoanilino)methyl]-1-methyl-1h-benzimidazole-5-carbonyl}-n-pyridin-2-yl-beta-alaninate

38. Ethyl3-(2-(((4-cyanophenyl)amino)methyl)-1-methyl-n-(pyridin-2-yl)-1h-benzo[d]imidazole-5-carboxamido)propanoate

39. N-(2-pyridyl)-n-(3-oxo-3-ethoxypropyl)-1-methyl-2-(4-cyanoanilinomethyl)-1h-benzoimidazole-5-carboxamide

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 482.5 g/mol
Molecular Formula C27H26N6O3
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass482.20663871 g/mol
Monoisotopic Mass482.20663871 g/mol
Topological Polar Surface Area113 Ų
Heavy Atom Count36
Formal Charge0
Complexity792
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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