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    CAS 212322-56-0

    BUILDING BLOCK

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    2D Structure
    Also known as: 212322-56-0, 3-[(3-amino-4-methylaminobenzoyl)pyridin-2-ylamino]propionic acid ethyl ester, Ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate, 3-[(3-amino-4-methylamino-benzoyl)-pyridin-2-yl-amino]-propionic acid ethyl ester, Mfcd09833624, N-[3-amino-4-(methylamino)benzoyl]-n-2-pyridinyl-beta-alanine ethyl ester
    Molecular Formula
    C18H22N4O3
    Molecular Weight
    342.4  g/mol
    InChI Key
    PCPATNZTKBOKOY-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate
    2.1.2 InChI
    InChI=1S/C18H22N4O3/c1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13/h4-8,10,12,20H,3,9,11,19H2,1-2H3
    2.1.3 InChI Key
    PCPATNZTKBOKOY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC(=C(C=C2)NC)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 212322-56-0

    2. 3-[(3-amino-4-methylaminobenzoyl)pyridin-2-ylamino]propionic Acid Ethyl Ester

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

    4. 3-[(3-amino-4-methylamino-benzoyl)-pyridin-2-yl-amino]-propionic Acid Ethyl Ester

    5. Mfcd09833624

    6. N-[3-amino-4-(methylamino)benzoyl]-n-2-pyridinyl-beta-alanine Ethyl Ester

    7. Ethyl 3-[3-amino-4-(methylamino)-n-(2-pyridyl)benzamido]propionate

    8. Ethyl3-(3-amino-4-(methylamino)-n-(pyridin-2-yl)benzamido)propanoate

    9. Ethyl 3-[[3-amino-4-(methylamino)benzoyl]-(2-pyridyl)amino]propanoate

    10. 3-((3-amino-4-methylaminobenzoyl)pyridin-2-ylamino)propionic Acid Ethyl Ester

    11. Ethyl 3-[[3-amino-4-(methylamino)benzoyl]-(2-pyridyl)amino]propanoate (n-[3-amino-4-(methylamino)benzoyl]-n-2-pyridinyl-beta-alanine Ethyl Ester)

    12. Schembl1269634

    13. Dtxsid70475140

    14. Bcp21335

    15. Cs-m1650

    16. Sc3941

    17. Zinc22011563

    18. Akos005266717

    19. Ethyl 3-[[3-amino-4-(methylamino)benzoyl](pyridin-2-yl)amino]propionate

    20. Ethyl N-[3-amino-4-(methylamino)benzoyl]-n-pyridin-2-yl-beta-alaninate

    21. Ac-6224

    22. Am84737

    23. 3-[(3-amino-4-methylamino-benzoyl)pyridin-2-yl-amino]-propionic Acid Ethyl Ester

    24. Ds-11466

    25. Sy047653

    26. Db-004036

    27. A4590

    28. Bb 0260124

    29. E1033

    30. Ft-0648483

    31. 322a560

    32. A1-00096

    33. Q-102526

    34. Ethyl 3-(3-amino-4-(methylamino)-n-(pyridin-2-yl) Benzamido)propanoate

    35. Ethyl 3-[3-amino-4-methylamino-n-(pyridin-2-yl)benzamido]propanoate

    36. Ethyl 3-{[3-amino-4-(methylamino)benzoyl](pyridin-2-yl)amino}propanoate

    37. Ethyl N-[3-amino-4-(methylamino) Benzoyl]-n-pyridin-2-yl-beta-alaninate

    38. Ethyl-3-[(3-amino-4-methylaminobenzoyl)-n-(2 Pyridinyl)amino]propanoate

    39. Ethyl-3-[(3-amino-4-methylaminobenzoyl)-n-(2-pyridinyl)amino]propanoate

    40. N-[3-amino-4-(methylamino)benzoyl]-n-(2-pyridyl)-beta-alanine Ethyl Ester

    41. 3-[3-amino-4-(methylamino)-n-(2-pyridyl)benzamido]propionic Acid Ethyl Ester

    42. 3-amino-4-methylamino-benzoic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)-amide

    43. 3-amino-4-methylamino-benzoic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)amide

    44. 3-amino-4-methylaminobenzoic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)amide

    45. Ethyl-3-[(3 -amino-4-methylaminobenzoyl)-n-(pyridin-2-yl)-amino]propanoate

    2.3 Create Date
    2007-01-09
    3 Chemical and Physical Properties
    Molecular Weight 342.4 g/mol
    Molecular Formula C18H22N4O3
    XLogP31.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count8
    Exact Mass342.16919058 g/mol
    Monoisotopic Mass342.16919058 g/mol
    Topological Polar Surface Area97.6 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity446
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1