2-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]acetamide

• ChemBase ID: 234923
• Molecular Formular: C14H20ClNO3
• Molecular Mass: 285.7665
• Monoisotopic Mass: 285.11317119
• SMILES: N(C(=O)CCl)C(c1cc(c(cc1)OCC)OCC)C
• Canonical SMILES: CCOc1cc(ccc1OCC)C(NC(=O)CCl)C
• InChI: InChI=1S/C14H20ClNO3/c1-4-18-12-7-6-11(8-13(12)19-5-2)10(3)16-14(17)9-15/h6-8,10H,4-5,9H2,1-3H3,(H,16,17)
• InChIKey: VIIOLUSYMWLHOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]acetamide
• Synonyms: 2-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]acetamide

Database IDs

• MDL Number: MFCD06357441
• PubChem SID: 164290833
• PubChem CID: 3554699

CALCULATED PROPERTIES

• Acid pKa: 11.937606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.270053
• LogD (pH = 7.4): 2.270042
• Log P: 2.2700531
• Molar Refractivity: 75.5708 cm^3
• Polarizability: 29.46478 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.588

Product Information

• Purity: 95%