2-cyano-3-(dimethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide

• ChemBase ID: 276441
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: C(=C\N(C)C)(/C(=O)NCc1ccc(cc1)OC)\C#N
• Canonical SMILES: N#C/C(=C\N(C)C)/C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C14H17N3O2/c1-17(2)10-12(8-15)14(18)16-9-11-4-6-13(19-3)7-5-11/h4-7,10H,9H2,1-3H3,(H,16,18)
• InChIKey: GCHNXGBJWITHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-(dimethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
• IUPAC Traditional name: 2-cyano-3-(dimethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
• Synonyms: 2-cyano-3-(dimethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide

Database IDs

• MDL Number: MFCD19382188
• PubChem SID: 164332351
• PubChem CID: 54594188

CALCULATED PROPERTIES

• Acid pKa: 9.402615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9155488
• LogD (pH = 7.4): 0.91255885
• Log P: 0.9163762
• Molar Refractivity: 73.8442 cm^3
• Polarizability: 27.682642 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.062

Product Information

• Purity: 95%