N-{3-[1-(2-chloro-N-methylacetamido)ethyl]phenyl}benzamide

• ChemBase ID: 254022
• Molecular Formular: C18H19ClN2O2
• Molecular Mass: 330.80866
• Monoisotopic Mass: 330.11350554
• SMILES: N(C(=O)CCl)(C(c1cc(NC(=O)c2ccccc2)ccc1)C)C
• Canonical SMILES: ClCC(=O)N(C(c1cccc(c1)NC(=O)c1ccccc1)C)C
• InChI: InChI=1S/C18H19ClN2O2/c1-13(21(2)17(22)12-19)15-9-6-10-16(11-15)20-18(23)14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3,(H,20,23)
• InChIKey: FILFCVOZDJMQEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[1-(2-chloro-N-methylacetamido)ethyl]phenyl}benzamide
• IUPAC Traditional name: N-{3-[1-(2-chloro-N-methylacetamido)ethyl]phenyl}benzamide
• Synonyms: N-{3-[1-(2-chloro-N-methylacetamido)ethyl]phenyl}benzamide

Database IDs

• MDL Number: MFCD18380582
• PubChem SID: 164309932
• PubChem CID: 50987514

CALCULATED PROPERTIES

• Acid pKa: 11.927394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1873405
• LogD (pH = 7.4): 3.1873283
• Log P: 3.1873405
• Molar Refractivity: 93.5774 cm^3
• Polarizability: 35.167885 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.396

Product Information

• Purity: 95%