CAS 211915-84-3

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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

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 Formula	C₂₇H₂₆N₆O₃
Molecular Weight	482.5 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Exact Mass	482.20663871 g/mol
Monoisotopic Mass	482.20663871 g/mol
Topological Polar Surface Area	113 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	792
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