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    CAS 3543-74-6

    BUILDING BLOCK

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    2D Structure
    Also known as: 3543-74-6, Ethyl 4-(5-(bis(2-hydroxyethyl)amino)-1-methyl-1h-benzo[d]imidazol-2-yl)butanoate, Ethyl 4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate, [1-methyl-5-bis(2'-hydroxyethyl)aminobenzimidazolyl-2]butanoic acid ethyl ester, 5-(bis(2-hydroxyethyl)amino)-1-methyl-1h-benzimidazole-2-butanoic acid ethyl ester, Aul5nuy9i0
    Molecular Formula
    C18H27N3O4
    Molecular Weight
    349.4  g/mol
    InChI Key
    SJYOJVBTSZGDQH-UHFFFAOYSA-N
    FDA UNII
    AUL5NUY9I0
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
    2.1.2 InChI
    InChI=1S/C18H27N3O4/c1-3-25-18(24)6-4-5-17-19-15-13-14(7-8-16(15)20(17)2)21(9-11-22)10-12-23/h7-8,13,22-23H,3-6,9-12H2,1-2H3
    2.1.3 InChI Key
    SJYOJVBTSZGDQH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)CCCC1=NC2=C(N1C)C=CC(=C2)N(CCO)CCO
    2.2 Other Identifiers
    2.2.1 UNII
    AUL5NUY9I0
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 3543-74-6

    2. Ethyl 4-(5-(bis(2-hydroxyethyl)amino)-1-methyl-1h-benzo[d]imidazol-2-yl)butanoate

    3. Ethyl 4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate

    4. [1-methyl-5-bis(2'-hydroxyethyl)aminobenzimidazolyl-2]butanoic Acid Ethyl Ester

    5. 5-(bis(2-hydroxyethyl)amino)-1-methyl-1h-benzimidazole-2-butanoic Acid Ethyl Ester

    6. Aul5nuy9i0

    7. 4-{5-[bis-(2-hydroxy-ethyl)-amino]-1-methyl-1h-benzoimidazol-2-yl}-butyric Acid Ethyl Ester

    8. Ethyl 5-(bis(2-hydroxyethyl)amino)-1-methyl-1h-benzimidazole-2-butanoate

    9. 1h-benzimidazole-2-butanoic Acid, 5-(bis(2-hydroxyethyl)amino)-1-methyl-, Ethyl Ester

    10. 4-(5-(bis(2-hydroxyethyl)amino)-1-methylbenzimidazol-2-yl)butanoic Acid Ethyl Ester

    11. Ethyl 4-{5-[bis(2-hydroxyethyl)amino]-1-methyl-1h-benzimidazol-2-yl}butanoate

    12. 1h-benzimidazole-2-butanoic Acid, 5-[bis(2-hydroxyethyl)amino]-1-methyl-, Ethyl Ester

    13. 4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic Acid Ethyl Ester

    14. Ethyl 4-[5-[bis(2-hydroxyethyl)amino]-1-methyl-1h-benzimidazol-2-yl]butanoate

    15. 4-(5-[bis-(2-hydroxy-ethyl)-amino]-1-methyl-1h-benzoimidazol-2-yl)-butyric Acid Ethyl Ester

    16. Unii-aul5nuy9i0

    17. 1h-benzimidazole-2-butanoicacid, 5-[bis(2-hydroxyethyl)amino]-1-methyl-, Ethyl Ester

    18. Schembl365881

    19. Bendamustine Related Impurity 1

    20. Dtxsid00517744

    21. Bcp06804

    22. Mfcd09840918

    23. Zinc22062714

    24. Akos015917969

    25. Bendamustine Related Compound C [usp]

    26. Ac-6923

    27. As-19143

    28. 2-nitro-4-methoxycarbonylbenzoicacid

    29. Am20090667

    30. Cs-0137734

    31. Ft-0671562

    32. F15054

    33. Bendamustine Related Compound C [usp-rs]

    34. 543b746

    35. A851849

    36. Bendamustine Related Compound C [usp Impurity]

    37. [1-methyl-5-bis(2\'-hydroxyethyl)aminobenzimidazolyl-2]butanoic Acid Ethyl Ester

    38. 1-methyl-5-bis(2'-hydroxyethyl)aminobenzimidazolyl-2]butanoic Acid Ethyl Ester

    39. 1-methyl-5-bis(2-hydroxyethyl)aminobenzimidazolyl-2-butanoic Ethyl Ester

    40. Ethyl4-(5-(bis(2-hydroxyethyl)amino)-1-methyl-1h-benzo[d]imidazol-2-yl)butanoate

    41. 4-{5-[bis-(2-hydroxy-ethyl)-amino]-1-methyl-1h-benzimidazol-2-yl}-butyric Acid Ethyl Ester

    2.4 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 349.4 g/mol
    Molecular Formula C18H27N3O4
    XLogP31
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count11
    Exact Mass349.20015635 g/mol
    Monoisotopic Mass349.20015635 g/mol
    Topological Polar Surface Area87.8 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity404
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1