N-{[4-(benzyloxy)phenyl]methyl}-2-chloro-N-ethylacetamide

• ChemBase ID: 251544
• Molecular Formular: C18H20ClNO2
• Molecular Mass: 317.8099
• Monoisotopic Mass: 317.11825657
• SMILES: C(=O)(N(Cc1ccc(OCc2ccccc2)cc1)CC)CCl
• Canonical SMILES: CCN(C(=O)CCl)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C18H20ClNO2/c1-2-20(18(21)12-19)13-15-8-10-17(11-9-15)22-14-16-6-4-3-5-7-16/h3-11H,2,12-14H2,1H3
• InChIKey: SXSXHGIGLYIYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(benzyloxy)phenyl]methyl}-2-chloro-N-ethylacetamide
• IUPAC Traditional name: N-{[4-(benzyloxy)phenyl]methyl}-2-chloro-N-ethylacetamide
• Synonyms: N-[4-(benzyloxy)benzyl]-2-chloro-N-ethylacetamide

Database IDs

• MDL Number: MFCD08444118
• PubChem SID: 164307454
• PubChem CID: 9291144

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6024904
• LogD (pH = 7.4): 3.6024904
• Log P: 3.6024904
• Molar Refractivity: 89.4495 cm^3
• Polarizability: 34.663944 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.795

Product Information

• Purity: 95%