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    CAS 211914-50-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 211914-50-0, Dabigatran ethyl ester hydrochloride, Dabigatran (ethyl ester hydrochloride), Dabigatran ethyl ester hcl, Dbb8w334an, B-alanine,n-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1h-benzimidazol-5-yl]carbonyl]-n-2-pyridinyl-, ethyl ester
    Molecular Formula
    C27H30ClN7O3
    Molecular Weight
    536.0  g/mol
    InChI Key
    FHWBKCGBULSVFO-UHFFFAOYSA-N
    FDA UNII
    DBB8W334AN
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
    2.1.2 InChI
    InChI=1S/C27H29N7O3.ClH/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29;/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29);1H
    2.1.3 InChI Key
    FHWBKCGBULSVFO-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)N)C.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    DBB8W334AN
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 211914-50-0

    2. Dabigatran Ethyl Ester Hydrochloride

    3. Dabigatran (ethyl Ester Hydrochloride)

    4. Dabigatran Ethyl Ester Hcl

    5. Dbb8w334an

    6. B-alanine,n-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1h-benzimidazol-5-yl]carbonyl]-n-2-pyridinyl-, Ethyl Ester

    7. Ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride

    8. Beta-alanine, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)-n-2-pyridinyl-, Ethyl Ester, Hydrochloride (1:1)

    9. Beta-alanine, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)-n-2-pyridinyl-, Ethyl Ester, Monohydrochloride

    10. Beta-alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1h-benzimidazol-5-yl]carbonyl]-n-2-pyridinyl-, Ethyl Ester, Hydrochloride (1:1)

    11. Beta-alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1h-benzimidazol-5-yl]carbonyl]-n-2-pyridinyl-, Ethyl Ester, Monohydrochloride

    12. Unii-dbb8w334an

    13. Schembl724895

    14. Dtxsid00593523

    15. Bcp12570

    16. Cs-m2754

    17. Akos016007808

    18. Gs-0902

    19. Ac-22315

    20. Dabigatran Ethyl Ester Hydrochloride Salt

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

    22. Hy-77521

    23. Db-066445

    24. Ft-0696294

    25. 1-methyl-2-[-(4-amidinophenyl)aminomethyl]benzimidazol-5-yl-carboxylic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)amide Hydrochloride

    26. 1-methyl-2-[n-(4-amidinophenyl) Aminomethyl]-benzimidazol-5-yl-carboxylic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)amide Hydrochloride

    27. 1-methyl-2-[n-(4-amidinophenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)-amide-hydrochloride

    28. 1-methyl-2-[n-(4-amidinophenyl)-aminomethyl]-benzimidazol-5-yl-carboxylicacid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)-amide-hydrochloride

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

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

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

    32. Ethyl 3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1h-1,3-benzodiazol-5-yl)-n-(pyridin-2-yl)formamido]propanoate Hydrochloride

    33. Ethyl N-{2-[(4-carbamimidoylanilino)methyl]-1-methyl-1h-benzimidazole-5-carbonyl}-n-pyridin-2-yl-beta-alaninate--hydrogen Chloride (1/1)

    2.4 Create Date
    2007-12-04
    3 Chemical and Physical Properties
    Molecular Weight 536.0 g/mol
    Molecular Formula C27H30ClN7O3
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count11
    Exact Mass535.2098655 g/mol
    Monoisotopic Mass535.2098655 g/mol
    Topological Polar Surface Area139 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity788
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2