2-chloro-N-{[(2,5-dichlorophenyl)carbamoyl]methyl}-N-propylacetamide

• ChemBase ID: 233248
• Molecular Formular: C13H15Cl3N2O2
• Molecular Mass: 337.6294
• Monoisotopic Mass: 336.01991077
• SMILES: c1(NC(=O)CN(C(=O)CCl)CCC)cc(ccc1Cl)Cl
• Canonical SMILES: CCCN(C(=O)CCl)CC(=O)Nc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C13H15Cl3N2O2/c1-2-5-18(13(20)7-14)8-12(19)17-11-6-9(15)3-4-10(11)16/h3-4,6H,2,5,7-8H2,1H3,(H,17,19)
• InChIKey: NCDHCHZSFDNSNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[(2,5-dichlorophenyl)carbamoyl]methyl}-N-propylacetamide
• IUPAC Traditional name: 2-chloro-N-{[(2,5-dichlorophenyl)carbamoyl]methyl}-N-propylacetamide
• Synonyms: 2-chloro-N-{2-[(2,5-dichlorophenyl)amino]-2-oxoethyl}-N-propylacetamide

Database IDs

• MDL Number: MFCD04635932
• PubChem SID: 164289158
• PubChem CID: 2452334

CALCULATED PROPERTIES

• Acid pKa: 12.0417385
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9541123
• LogD (pH = 7.4): 2.954103
• Log P: 2.9541125
• Molar Refractivity: 82.2566 cm^3
• Polarizability: 31.33757 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.235

Product Information

• Purity: 95%