4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 50444
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(C(=O)CCNCC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCNCCC1=O
• InChI: InChI=1S/C13H18N2O/c1-11-3-2-4-12(9-11)10-15-8-7-14-6-5-13(15)16/h2-4,9,14H,5-8,10H2,1H3
• InChIKey: BKGWDWLSEWCLGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
• Synonyms: 4-(3-Methylbenzyl)-1,4-diazepan-5-one

Database IDs

• MDL Number: MFCD13563007
• PubChem SID: 162055207
• PubChem CID: 53409894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3264897
• LogD (pH = 7.4): 0.4056353
• Log P: 1.2288966
• Molar Refractivity: 64.7778 cm^3
• Polarizability: 25.148874 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