1-benzyl-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

• ChemBase ID: 235564
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: N1(C(=O)C(CNc2c1cccc2)C)Cc1ccccc1
• Canonical SMILES: CC1CNc2c(N(C1=O)Cc1ccccc1)cccc2
• InChI: InChI=1S/C17H18N2O/c1-13-11-18-15-9-5-6-10-16(15)19(17(13)20)12-14-7-3-2-4-8-14/h2-10,13,18H,11-12H2,1H3
• InChIKey: PDTZUFWOJXGZOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
• IUPAC Traditional name: 1-benzyl-3-methyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one
• Synonyms: 1-benzyl-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

Database IDs

• MDL Number: MFCD22196412
• PubChem SID: 164291474
• PubChem CID: 20896305

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7385654
• LogD (pH = 7.4): 2.753409
• Log P: 2.7536016
• Molar Refractivity: 81.5581 cm^3
• Polarizability: 30.749392 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 3.001

Product Information

• Purity: 95%