3-{[2-(2-chlorophenyl)ethyl]amino}-1-phenylpyrrolidine-2,5-dione

• ChemBase ID: 72312
• Molecular Formular: C18H17ClN2O2
• Molecular Mass: 328.79278
• Monoisotopic Mass: 328.09785547
• SMILES: C1C(=O)N(C(=O)C1NCCc1ccccc1Cl)c1ccccc1
• Canonical SMILES: O=C1CC(C(=O)N1c1ccccc1)NCCc1ccccc1Cl
• InChI: InChI=1S/C18H17ClN2O2/c19-15-9-5-4-6-13(15)10-11-20-16-12-17(22)21(18(16)23)14-7-2-1-3-8-14/h1-9,16,20H,10-12H2
• InChIKey: VBJDWKGJQJGZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2-chlorophenyl)ethyl]amino}-1-phenylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{[2-(2-chlorophenyl)ethyl]amino}-1-phenylpyrrolidine-2,5-dione
• Synonyms: 3-{[2-(2-Chlorophenyl)ethyl]amino}-1-phenylpyrrolidine-2,5-dione

Database IDs

• PubChem SID: 162104220
• PubChem CID: 3135038

CALCULATED PROPERTIES

• Acid pKa: 13.870778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5365555
• LogD (pH = 7.4): 2.2667165
• Log P: 3.1158822
• Molar Refractivity: 88.8984 cm^3
• Polarizability: 34.819862 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT