2-chloro-N-propyl-N-[(propylcarbamoyl)methyl]acetamide

• ChemBase ID: 236325
• Molecular Formular: C10H19ClN2O2
• Molecular Mass: 234.72306
• Monoisotopic Mass: 234.11350554
• SMILES: C(=O)(N(CC(=O)NCCC)CCC)CCl
• Canonical SMILES: CCCNC(=O)CN(C(=O)CCl)CCC
• InChI: InChI=1S/C10H19ClN2O2/c1-3-5-12-9(14)8-13(6-4-2)10(15)7-11/h3-8H2,1-2H3,(H,12,14)
• InChIKey: LFBLRMMDWRBINK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-propyl-N-[(propylcarbamoyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-propyl-N-[(propylcarbamoyl)methyl]acetamide
• Synonyms: 2-chloro-N-propyl-N-[(propylcarbamoyl)methyl]acetamide

Database IDs

• MDL Number: MFCD12810578
• PubChem SID: 164292235
• PubChem CID: 60948427

CALCULATED PROPERTIES

• Acid pKa: 15.034529
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.60778505
• LogD (pH = 7.4): 0.60778505
• Log P: 0.60778505
• Molar Refractivity: 60.3612 cm^3
• Polarizability: 23.44925 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.514

Product Information

• Purity: 95%