N-[4-(3-oxobutanamido)phenyl]cyclopropanecarboxamide

• ChemBase ID: 272723
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: C(=O)(C1CC1)Nc1ccc(NC(=O)CC(=O)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)C1CC1)CC(=O)C
• InChI: InChI=1S/C14H16N2O3/c1-9(17)8-13(18)15-11-4-6-12(7-5-11)16-14(19)10-2-3-10/h4-7,10H,2-3,8H2,1H3,(H,15,18)(H,16,19)
• InChIKey: NYVCZFMFLUTDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-oxobutanamido)phenyl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[4-(3-oxobutanamido)phenyl]cyclopropanecarboxamide
• Synonyms: N-[4-(3-oxobutanamido)phenyl]cyclopropanecarboxamide

Database IDs

• MDL Number: MFCD09817230
• PubChem SID: 164328633
• PubChem CID: 18071598

CALCULATED PROPERTIES

• Acid pKa: 10.729639
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4503142
• LogD (pH = 7.4): 1.4501137
• Log P: 1.4503168
• Molar Refractivity: 73.0784 cm^3
• Polarizability: 26.820368 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.405

Product Information

• Purity: 95%