3-(2-chloropropanamido)-N,N-diethylbenzamide

• ChemBase ID: 253872
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: C(=O)(c1cc(NC(=O)C(Cl)C)ccc1)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NC(=O)C(Cl)C)CC
• InChI: InChI=1S/C14H19ClN2O2/c1-4-17(5-2)14(19)11-7-6-8-12(9-11)16-13(18)10(3)15/h6-10H,4-5H2,1-3H3,(H,16,18)
• InChIKey: QTGRSOUNUZEXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloropropanamido)-N,N-diethylbenzamide
• IUPAC Traditional name: 3-(2-chloropropanamido)-N,N-diethylbenzamide
• Synonyms: 3-(2-chloropropanamido)-N,N-diethylbenzamide

Database IDs

• MDL Number: MFCD12655062
• PubChem SID: 164309782
• PubChem CID: 43244628

CALCULATED PROPERTIES

• Acid pKa: 13.0260105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3286722
• LogD (pH = 7.4): 2.3286717
• Log P: 2.3286726
• Molar Refractivity: 78.5371 cm^3
• Polarizability: 29.09262 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.295

Product Information

• Purity: 95%