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Benzenebutanoic acid, γ-amino-3,4-dimethyl-, methyl ester structure
Benzenebutanoic acid, γ-amino-3,4-dimethyl-, methyl ester structure

Benzenebutanoic acid, γ-amino-3,4-dimethyl-, methyl ester

Iupac Name:(E)-N-(2-amino-4-fluorophenyl)-3-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]prop-2-enamide
CAS No.: 1396841-57-8
Molecular Weight:362.40000
Modify Date.: 2022-03-21 20:41
1. Names and Identifiers
1.1 Name
Benzenebutanoic acid, γ-amino-3,4-dimethyl-, methyl ester
1.2 CAS No.
1396841-57-8
1.3 CID
56650312
1.4 Molecular Formula
C11H20N2O (isomer)
1.5 Inchi
InChI=1S/C21H19FN4O/c22-18-9-10-20(19(23)13-18)25-21(27)11-8-17-14-24-26(15-17)12-4-7-16-5-2-1-3-6-16/h1-11,13-15H,12,23H2,(H,25,27)/b7-4+,11-8+
1.6 InChkey
BLVQHYHDYFTPDV-VCABWLAWSA-N
1.7 Canonical Smiles
C1=CC=C(C=C1)C=CCN2C=C(C=N2)C=CC(=O)NC3=C(C=C(C=C3)F)N
1.8 Isomers Smiles
C1=CC=C(C=C1)/C=C/CN2C=C(C=N2)/C=C/C(=O)NC3=C(C=C(C=C3)F)N
2. Properties
3.1 Precise Quality
362.15400
3.1 PSA
76.43000
3.1 logP
4.62390
3. Computational chemical data
  • Molecular Weight: 362.40000g/mol
  • Molecular Formula: C11H20N2O
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.2
  • Exact Mass: 362.15428940
  • Monoisotopic Mass: 362.15428940
  • Complexity: 532
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 72.9
  • Heavy Atom Count: 27
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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