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    CAS 211915-84-3

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    2D Structure
    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

    2D Structure

    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