4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 50443
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(C(=O)CCNCC1)Cc1c(C)cccc1
• Canonical SMILES: O=C1CCNCCN1Cc1ccccc1C
• InChI: InChI=1S/C13H18N2O/c1-11-4-2-3-5-12(11)10-15-9-8-14-7-6-13(15)16/h2-5,14H,6-10H2,1H3
• InChIKey: JCVZYFKTWMFSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• Synonyms: 4-(2-Methylbenzyl)-1,4-diazepan-5-one

Database IDs

• MDL Number: MFCD13563006
• PubChem SID: 162055206
• PubChem CID: 53409880

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3264896
• LogD (pH = 7.4): 0.40563536
• Log P: 1.2288966
• Molar Refractivity: 64.7778 cm^3
• Polarizability: 25.149103 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false