2-chloro-N-{[(2-methoxyphenyl)carbamoyl]methyl}-N-propylacetamide

• ChemBase ID: 251506
• Molecular Formular: C14H19ClN2O3
• Molecular Mass: 298.76526
• Monoisotopic Mass: 298.10842016
• SMILES: C(=O)(Nc1c(OC)cccc1)CN(C(=O)CCl)CCC
• Canonical SMILES: CCCN(C(=O)CCl)CC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C14H19ClN2O3/c1-3-8-17(14(19)9-15)10-13(18)16-11-6-4-5-7-12(11)20-2/h4-7H,3,8-10H2,1-2H3,(H,16,18)
• InChIKey: NXCZZJXJRNCFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[(2-methoxyphenyl)carbamoyl]methyl}-N-propylacetamide
• IUPAC Traditional name: 2-chloro-N-{[(2-methoxyphenyl)carbamoyl]methyl}-N-propylacetamide
• Synonyms: 2-chloro-N-{2-[(2-methoxyphenyl)amino]-2-oxoethyl}-N-propylacetamide

Database IDs

• MDL Number: MFCD10686655
• PubChem SID: 164307416
• PubChem CID: 28805279

CALCULATED PROPERTIES

• Acid pKa: 11.99996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5883517
• LogD (pH = 7.4): 1.5883416
• Log P: 1.5883518
• Molar Refractivity: 79.1102 cm^3
• Polarizability: 30.014389 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.796

Product Information

• Purity: 95%