1-(1,4-diazepan-1-yl)-2-(2-methoxyphenyl)ethan-1-one

• ChemBase ID: 265182
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(N1CCCNCC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCNCCC1
• InChI: InChI=1S/C14H20N2O2/c1-18-13-6-3-2-5-12(13)11-14(17)16-9-4-7-15-8-10-16/h2-3,5-6,15H,4,7-11H2,1H3
• InChIKey: ZEDLXWDYKVOQHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-diazepan-1-yl)-2-(2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(1,4-diazepan-1-yl)-2-(2-methoxyphenyl)ethanone
• Synonyms: 1-(1,4-diazepan-1-yl)-2-(2-methoxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD11164352
• PubChem SID: 164321092
• PubChem CID: 43082783

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.261424
• LogD (pH = 7.4): -0.6287218
• Log P: 0.61776376
• Molar Refractivity: 71.0652 cm^3
• Polarizability: 27.738668 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.008

Product Information

• Purity: 95%