4-methyl-1-[(4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 226055
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: N1(C(=O)CN(C(=O)c2c1cccc2)C)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1C(=O)CN(C(=O)c2c1cccc2)C
• InChI: InChI=1S/C18H18N2O2/c1-13-7-9-14(10-8-13)11-20-16-6-4-3-5-15(16)18(22)19(2)12-17(20)21/h3-10H,11-12H2,1-2H3
• InChIKey: RVGGQPXRIAXKDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-[(4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: 4-methyl-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepine-2,5-dione

Database IDs

• PubChem SID: 164281965
• PubChem CID: 25239709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3122382
• LogD (pH = 7.4): 2.3122382
• Log P: 2.3122382
• Molar Refractivity: 86.0034 cm^3
• Polarizability: 32.347282 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds