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    BUILDING BLOCK

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    Chemistry

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    Also known as: 79881-89-3, Urea,n'-(3-acetyl-4-hydroxyphenyl)-n,n-diethyl, A 1354, Ec 411-970-3, Schembl10569212, Dtxsid30229944
    Molecular Formula
    C13H18N2O3
    Molecular Weight
    250.29  g/mol
    InChI Key
    MDJCAAFMRNPNOF-UHFFFAOYSA-N
    CAS 79881-89-3
    1 2D Structure

    CAS 79881-89-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(3-acetyl-4-hydroxyphenyl)-1,1-diethylurea
    2.1.2 InChI
    InChI=1S/C13H18N2O3/c1-4-15(5-2)13(18)14-10-6-7-12(17)11(8-10)9(3)16/h6-8,17H,4-5H2,1-3H3,(H,14,18)
    2.1.3 InChI Key
    MDJCAAFMRNPNOF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCN(CC)C(=O)NC1=CC(=C(C=C1)O)C(=O)C
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. A 1354

    2. A-1354

    2.2.2 Depositor-Supplied Synonyms

    1. 79881-89-3

    2. Urea,n'-(3-acetyl-4-hydroxyphenyl)-n,n-diethyl

    3. A 1354

    4. Ec 411-970-3

    5. Schembl10569212

    6. Dtxsid30229944

    7. Zinc5845769

    8. Akos015896513

    9. Urea,n-(3-acetyl-4-hydroxyphenyl)-n,n-diethyl

    10. Urea, N'-(3-acetyl-4-hydroxyphenyl)-n,n-diethyl-

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 250.29 g/mol
    Molecular Formula C13H18N2O3
    XLogP31.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass250.13174244 g/mol
    Monoisotopic Mass250.13174244 g/mol
    Topological Polar Surface Area69.6 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity303
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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