N-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-2-chloro-N-methylacetamide

• ChemBase ID: 251562
• Molecular Formular: C18H20ClNO3
• Molecular Mass: 333.8093
• Monoisotopic Mass: 333.11317119
• SMILES: C(=O)(N(Cc1cc(c(OCc2ccccc2)cc1)OC)C)CCl
• Canonical SMILES: ClCC(=O)N(Cc1ccc(c(c1)OC)OCc1ccccc1)C
• InChI: InChI=1S/C18H20ClNO3/c1-20(18(21)11-19)12-15-8-9-16(17(10-15)22-2)23-13-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3
• InChIKey: IBMMFVIWPCLLFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-2-chloro-N-methylacetamide
• IUPAC Traditional name: N-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-2-chloro-N-methylacetamide
• Synonyms: N-[4-(benzyloxy)-3-methoxybenzyl]-2-chloro-N-methylacetamide

Database IDs

• MDL Number: MFCD08444124
• PubChem SID: 164307472
• PubChem CID: 9391680

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0880113
• LogD (pH = 7.4): 3.0880113
• Log P: 3.0880113
• Molar Refractivity: 91.1641 cm^3
• Polarizability: 35.348625 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.005

Product Information

• Purity: 95%