2-chloro-N-{[(2,6-dimethylphenyl)carbamoyl]methyl}-N-(2-methoxyethyl)acetamide

• ChemBase ID: 235154
• Molecular Formular: C15H21ClN2O3
• Molecular Mass: 312.79184
• Monoisotopic Mass: 312.12407022
• SMILES: c1(NC(=O)CN(C(=O)CCl)CCOC)c(cccc1C)C
• Canonical SMILES: COCCN(C(=O)CCl)CC(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C15H21ClN2O3/c1-11-5-4-6-12(2)15(11)17-13(19)10-18(7-8-21-3)14(20)9-16/h4-6H,7-10H2,1-3H3,(H,17,19)
• InChIKey: SWYWLPRHJXXEGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[(2,6-dimethylphenyl)carbamoyl]methyl}-N-(2-methoxyethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-{[(2,6-dimethylphenyl)carbamoyl]methyl}-N-(2-methoxyethyl)acetamide
• Synonyms: 2-chloro-N-{2-[(2,6-dimethylphenyl)amino]-2-oxoethyl}-N-(2-methoxyethyl)acetamide

Database IDs

• MDL Number: MFCD06340078
• PubChem SID: 164291064
• PubChem CID: 2125306

CALCULATED PROPERTIES

• Acid pKa: 13.745751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8465601
• LogD (pH = 7.4): 1.8465599
• Log P: 1.8465601
• Molar Refractivity: 84.5003 cm^3
• Polarizability: 31.713291 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.372

Product Information

• Purity: 95%