N-(4-amino-2-methylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase ID: 271979
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: N1(C(=O)CCC1)CC(=O)Nc1c(cc(N)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)N)CN1CCCC1=O
• InChI: InChI=1S/C13H17N3O2/c1-9-7-10(14)4-5-11(9)15-12(17)8-16-6-2-3-13(16)18/h4-5,7H,2-3,6,8,14H2,1H3,(H,15,17)
• InChIKey: QZSOWPKRVJGHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
• Synonyms: N-(4-amino-2-methylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide

Database IDs

• MDL Number: MFCD09728944
• PubChem SID: 164327889
• PubChem CID: 16782246

CALCULATED PROPERTIES

• Acid pKa: 14.997211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.22392751
• LogD (pH = 7.4): 0.2406302
• Log P: 0.24084741
• Molar Refractivity: 71.2581 cm^3
• Polarizability: 25.972485 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -0.439

Product Information

• Purity: 95%