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    Chemistry

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    Also known as: Roxatidine oxalate, 110925-92-3, 2-hydroxy-n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide;oxalic acid, Roxtidine oxalate?, Dtxsid90718667, Bcp11161
    Molecular Formula
    C19H28N2O7
    Molecular Weight
    396.4  g/mol
    InChI Key
    SRDQKICJPUSODU-UHFFFAOYSA-N
    CAS 110925-92-3
    1 2D Structure

    CAS 110925-92-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-hydroxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide;oxalic acid
    2.1.2 InChI
    InChI=1S/C17H26N2O3.C2H2O4/c20-14-17(21)18-8-5-11-22-16-7-4-6-15(12-16)13-19-9-2-1-3-10-19;3-1(4)2(5)6/h4,6-7,12,20H,1-3,5,8-11,13-14H2,(H,18,21);(H,3,4)(H,5,6)
    2.1.3 InChI Key
    SRDQKICJPUSODU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC(=O)CO.C(=O)(C(=O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Roxatidine Oxalate

    2. 110925-92-3

    3. 2-hydroxy-n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide;oxalic Acid

    4. Roxtidine Oxalate?

    5. Dtxsid90718667

    6. Bcp11161

    7. Akos015909794

    8. Ab43361

    9. 2-hydroxy-n-(3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)acetamide Oxalate

    10. Ac-26445

    11. Ds-017735

    12. Ft-0674471

    13. C90366

    14. Oxalic Acid--2-hydroxy-n-(3-{3-[(piperidin-1-yl)methyl]phenoxy}propyl)acetamide (1/1)

    2.3 Create Date
    2012-03-22
    3 Chemical and Physical Properties
    Molecular Weight 396.4 g/mol
    Molecular Formula C19H28N2O7
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count9
    Exact Mass396.18965124 g/mol
    Monoisotopic Mass396.18965124 g/mol
    Topological Polar Surface Area136 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity391
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

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