N-{4-[(2E)-3-(dimethylamino)prop-2-enoyl]-3-hydroxyphenyl}acetamide

• ChemBase ID: 119913
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c1(c(cc(NC(=O)C)cc1)O)C(=O)/C=C/N(C)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)O)C(=O)/C=C/N(C)C
• InChI: InChI=1S/C13H16N2O3/c1-9(16)14-10-4-5-11(13(18)8-10)12(17)6-7-15(2)3/h4-8,18H,1-3H3,(H,14,16)/b7-6+
• InChIKey: ZRLJCUGVVOSVKU-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(2E)-3-(dimethylamino)prop-2-enoyl]-3-hydroxyphenyl}acetamide
• IUPAC Traditional name: N-{4-[(2E)-3-(dimethylamino)prop-2-enoyl]-3-hydroxyphenyl}acetamide
• Synonyms: (E)-N-(4-(3-(dimethylamino)acryloyl)-3-hydroxyphenyl)acetamide

Database IDs

• PubChem SID: 162108201
• PubChem CID: 30850442

CALCULATED PROPERTIES

• Acid pKa: 7.8771105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.78648937
• LogD (pH = 7.4): 1.3136035
• Log P: 1.3564742
• Molar Refractivity: 71.6569 cm^3
• Polarizability: 25.980423 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true