2-chloro-1-{4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one hydrochloride

• ChemBase ID: 247300
• Molecular Formular: C15H22Cl2N2O2
• Molecular Mass: 333.25338
• Monoisotopic Mass: 332.10583331
• SMILES: N1(C(=O)CCl)CCN(Cc2ccc(cc2)OC)CCC1.Cl
• Canonical SMILES: COc1ccc(cc1)CN1CCCN(CC1)C(=O)CCl.Cl
• InChI: InChI=1S/C15H21ClN2O2.ClH/c1-20-14-5-3-13(4-6-14)12-17-7-2-8-18(10-9-17)15(19)11-16;/h3-6H,2,7-12H2,1H3;1H
• InChIKey: SONAQBXIPXKGGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-{4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl}ethanone hydrochloride
• Synonyms: 2-chloro-1-{4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD18426441
• PubChem SID: 164303210
• PubChem CID: 71758188

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18626085
• LogD (pH = 7.4): 1.2487149
• Log P: 1.4282888
• Molar Refractivity: 81.0038 cm^3
• Polarizability: 31.409214 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.724

Product Information

• Purity: 95%