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    CAS 429659-01-8 manufacturers and suppliers on PharmaCompass

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    ethyl 3-(4-(methylamino)-3-nitro-N-(pyridin-2yl)benzamido)propanoate

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    ethyl 3-(4-(methylamino)-3-nitro-N-(pyridin-2yl)benzamido)propanoate
    Also known as: 429659-01-8, Dabigatran impurity 14, Ethyl 3-[[4-(methylamino)-3-nitrobenzoyl](pyridin-2-yl)amino]propanoate, Ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate, Ethyl3-(4-(methylamino)-3-nitro-n-(pyridin-2-yl)benzamido)propanoate, Ethyl 3-(4-(methylamino)-3-nitro-n-(pyridin-2-yl)benzamido) propanoate
    Molecular Formula
    C18H20N4O5
    Molecular Weight
    372.4  g/mol
    InChI Key
    FYSFQBXGCDIVMA-UHFFFAOYSA-N
    1 2D Structure

    ethyl 3-(4-(methylamino)-3-nitro-N-(pyridin-2yl)benzamido)propanoate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate
    2.1.2 InChI
    InChI=1S/C18H20N4O5/c1-3-27-17(23)9-11-21(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)22(25)26/h4-8,10,12,19H,3,9,11H2,1-2H3
    2.1.3 InChI Key
    FYSFQBXGCDIVMA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC(=C(C=C2)NC)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 429659-01-8

    2. Dabigatran Impurity 14

    3. Ethyl 3-[[4-(methylamino)-3-nitrobenzoyl](pyridin-2-yl)amino]propanoate

    4. Ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate

    5. Ethyl3-(4-(methylamino)-3-nitro-n-(pyridin-2-yl)benzamido)propanoate

    6. Ethyl 3-(4-(methylamino)-3-nitro-n-(pyridin-2-yl)benzamido) Propanoate

    7. Ethyl N-[4-(methylamino)-3-nitrobenzoyl]-n-pyridin-2-yl-ss-alaninate

    8. Schembl327138

    9. Dtxsid501025573

    10. Bcp12900

    11. Cs-m2455

    12. Mfcd09833623

    13. Zinc22011559

    14. Akos015924422

    15. Ac-7904

    16. As-72447

    17. Db-004037

    18. J-520801

    19. Ethyl 3-(4-(methylamino)-3-nitro-n-(pyridin-2yl)benzamido)propanoate

    20. N-[4-(methylamino)-3-nitrobenzoyl]-n-(2-pyridyl)-beta-alanine Ethyl Ester

    21. Ethyl 3-{1-[4-(methylamino)-3-nitrophenyl]-n-(pyridin-2-yl)formamido}propanoate

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 372.4 g/mol
    Molecular Formula C18H20N4O5
    XLogP32.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count8
    Exact Mass372.14336975 g/mol
    Monoisotopic Mass372.14336975 g/mol
    Topological Polar Surface Area117 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity524
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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