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    Benexate

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: 78718-52-2, Benexate [inn], Benzyl 2-((trans-4-(guanidinomethyl)cyclohexanecarbonyl)oxy)benzoate, Benzyl 2-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxybenzoate, O3pr2x907m, Benexate (inn)
    Molecular Formula
    C23H27N3O4
    Molecular Weight
    409.5  g/mol
    InChI Key
    IAXUQWSLRKIRFR-UHFFFAOYSA-N
    FDA UNII
    O3PR2X907M
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzyl 2-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxybenzoate
    2.1.2 InChI
    InChI=1S/C23H27N3O4/c24-23(25)26-14-16-10-12-18(13-11-16)21(27)30-20-9-5-4-8-19(20)22(28)29-15-17-6-2-1-3-7-17/h1-9,16,18H,10-15H2,(H4,24,25,26)
    2.1.3 InChI Key
    IAXUQWSLRKIRFR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CC(CCC1CN=C(N)N)C(=O)OC2=CC=CC=C2C(=O)OCC3=CC=CC=C3
    2.2 Other Identifiers
    2.2.1 UNII
    O3PR2X907M
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Benexate (trans)tosyl Salt

    2. Benzyl 2-((4-guanidinomethyl)cyclohexylcarbonyloxy)benzoate

    2.3.2 Depositor-Supplied Synonyms

    1. 78718-52-2

    2. Benexate [inn]

    3. Benzyl 2-((trans-4-(guanidinomethyl)cyclohexanecarbonyl)oxy)benzoate

    4. Benzyl 2-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxybenzoate

    5. O3pr2x907m

    6. Benexate (inn)

    7. Benexato

    8. Benzyl Salicylate, Trans-4-(guanidinomethyl)cyclohexanecarboxylate

    9. Benexatum [latin]

    10. Benexato [spanish]

    11. Benexatum

    12. Benzyl 2-((4-(guanidinomethyl)cyclohexane-1-carbonyl)oxy)benzoate

    13. 345948-48-3

    14. Unii-o3pr2x907m

    15. Benexate [who-dd]

    16. Schembl904389

    17. Schembl904390

    18. Schembl9099564

    19. Chembl2104696

    20. Dtxsid80868488

    21. Chebi:177854

    22. Zinc100042499

    23. Zinc250643992

    24. Benzoic Acid, 2-(((4-(((aminoiminomethyl)amino)methyl)cyclohexyl)carbonyl)oxy)-, Phenylmethyl Ester, Trans-

    25. Db-056328

    26. Ft-0602884

    27. D07506

    28. A914790

    29. Q4887561

    30. Benzyl 2-((1r,4r)-4-(guanidinomethyl)cyclohexanecarbonyloxy)benzoate

    31. Benzyl 2-({[4-(carbamimidamidomethyl)cyclohexyl]carbonyl}oxy)benzoate

    2.4 Create Date
    2005-03-25
    3 Chemical and Physical Properties
    Molecular Weight 409.5 g/mol
    Molecular Formula C23H27N3O4
    XLogP32.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count9
    Exact Mass409.20015635 g/mol
    Monoisotopic Mass409.20015635 g/mol
    Topological Polar Surface Area117 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity591
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1