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    CAS 1408238-36-7

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    CAS 1408238-36-7
    Also known as: 1-methyl-2-(4-(amino(hexyloxycarbonylimino)methyl)anilinomethyl)-1h-benzoimidazole-5-carboxylic acid ethyl ester
    Molecular Formula
    C26H33N5O4
    Molecular Weight
    479.6  g/mol
    InChI Key
    VHQNKPIHNBKDDL-UHFFFAOYSA-N
    1 2D Structure

    CAS 1408238-36-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carboxylate
    2.1.2 InChI
    InChI=1S/C26H33N5O4/c1-4-6-7-8-15-35-26(33)30-24(27)18-9-12-20(13-10-18)28-17-23-29-21-16-19(25(32)34-5-2)11-14-22(21)31(23)3/h9-14,16,28H,4-8,15,17H2,1-3H3,(H2,27,30,33)
    2.1.3 InChI Key
    VHQNKPIHNBKDDL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)OCC)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1-methyl-2-(4-(amino(hexyloxycarbonylimino)methyl)anilinomethyl)-1h-benzoimidazole-5-carboxylic Acid Ethyl Ester

    2.3 Create Date
    2015-07-11
    3 Chemical and Physical Properties
    Molecular Weight 479.6 g/mol
    Molecular Formula C26H33N5O4
    XLogP35.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count13
    Exact Mass479.25325455 g/mol
    Monoisotopic Mass479.25325455 g/mol
    Topological Polar Surface Area121 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity710
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count1
    Covalently Bonded Unit Count1
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      N-[[2-[[[4- (AMINOIMINOMETHYL)PHENYL]AMINO]METHYL]- 1- ...

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        ETHYL-3-(PYRIDINE-2YL AMINO)PROPIONATE

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          ETHYL-3-(3-AMINO-4-(METHYLAMINO)-N- (PYRIDINE-2- YL)BEN...

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            4-METHYLAMINO-3-NITROBENZOIC ACID

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              2-[(4-CYANOPHENYL)AMINO]ACEITIC ACID

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