4-methyl-5-[2-(methylamino)acetyl]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

• ChemBase ID: 252432
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: N1(C(CC(=O)Nc2c1cccc2)C)C(=O)CNC
• Canonical SMILES: CNCC(=O)N1C(C)CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C13H17N3O2/c1-9-7-12(17)15-10-5-3-4-6-11(10)16(9)13(18)8-14-2/h3-6,9,14H,7-8H2,1-2H3,(H,15,17)
• InChIKey: HTEYOWZSWUSDCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[2-(methylamino)acetyl]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
• IUPAC Traditional name: 4-methyl-5-[2-(methylamino)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• Synonyms: 4-methyl-5-[(methylamino)acetyl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

Database IDs

• MDL Number: MFCD08444319
• PubChem SID: 164308342
• PubChem CID: 16227216

CALCULATED PROPERTIES

• Acid pKa: 12.832752
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5971148
• LogD (pH = 7.4): -0.9107427
• Log P: 0.17609996
• Molar Refractivity: 69.5933 cm^3
• Polarizability: 26.414268 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.545

Product Information

• Purity: 95%