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    CAS 43229-70-5

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: N-[5-[2-[benzyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide, Schembl1134272, Mfcd09744031, Akos015901546, N,o-dibenzylatedformoterolfumarate, Ft-0639842
    Molecular Formula
    C33H36N2O4
    Molecular Weight
    524.6  g/mol
    InChI Key
    RVGUTXYKHMDBPX-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[5-[2-[benzyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide
    2.1.2 InChI
    InChI=1S/C33H36N2O4/c1-25(19-26-13-16-30(38-2)17-14-26)35(21-27-9-5-3-6-10-27)22-32(37)29-15-18-33(31(20-29)34-24-36)39-23-28-11-7-4-8-12-28/h3-18,20,24-25,32,37H,19,21-23H2,1-2H3,(H,34,36)
    2.1.3 InChI Key
    RVGUTXYKHMDBPX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(CC1=CC=C(C=C1)OC)N(CC2=CC=CC=C2)CC(C3=CC(=C(C=C3)OCC4=CC=CC=C4)NC=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. N-[5-[2-[benzyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide

    2. Schembl1134272

    3. Mfcd09744031

    4. Akos015901546

    5. N,o-dibenzylatedformoterolfumarate

    6. Ft-0639842

    7. Ft-0662799

    8. A913676

    9. Rac-o-benzyl N-phenyl Formoterol(mixture Of Diastereomers)

    10. 4-benzyloxy-3-formylamino-alpha-[n-benzyl-n-(1-methyl-2-p-methoxy Phenylethyl)aminomethyl]benzyl Alcohol

    11. 4-benzyloxy-3-formylamino-alpha-[n-benzyl-n-(1-methyl-2-p-methoxyphenylethyl) Aminomethyl] Benzyl Alcohol

    12. 4-benzyloxy-3-formylamino-alpha-[n-benzyl-n-(1-methyl-2-p-methoxyphenylethyl)aminomethyl]benzyl Alcohol

    13. N-[5-(2-{benzyl[1-(4-methoxyphenyl)-2-propanyl]amino}-1-hydroxyethyl)-2-(benzyloxy)phenyl]formamide

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 524.6 g/mol
    Molecular Formula C33H36N2O4
    XLogP35.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count13
    Exact Mass524.26750763 g/mol
    Monoisotopic Mass524.26750763 g/mol
    Topological Polar Surface Area71 Ų
    Heavy Atom Count39
    Formal Charge0
    Complexity673
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1