N-(2-ethylphenyl)-2-({[(2-ethylphenyl)carbamoyl]methyl}amino)acetamide hydrochloride

• ChemBase ID: 234608
• Molecular Formular: C20H26ClN3O2
• Molecular Mass: 375.89234
• Monoisotopic Mass: 375.17135477
• SMILES: N(C(=O)CNCC(=O)Nc1c(CC)cccc1)c1c(CC)cccc1.Cl
• Canonical SMILES: CCc1ccccc1NC(=O)CNCC(=O)Nc1ccccc1CC.Cl
• InChI: InChI=1S/C20H25N3O2.ClH/c1-3-15-9-5-7-11-17(15)22-19(24)13-21-14-20(25)23-18-12-8-6-10-16(18)4-2;/h5-12,21H,3-4,13-14H2,1-2H3,(H,22,24)(H,23,25);1H
• InChIKey: HYYOSYBVIUYRDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-2-({[(2-ethylphenyl)carbamoyl]methyl}amino)acetamide hydrochloride
• IUPAC Traditional name: N-(2-ethylphenyl)-2-({[(2-ethylphenyl)carbamoyl]methyl}amino)acetamide hydrochloride
• Synonyms: N-(2-ethylphenyl)-2-({2-[(2-ethylphenyl)amino]-2-oxoethyl}amino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD08447235
• PubChem SID: 164290518
• PubChem CID: 43810421

CALCULATED PROPERTIES

• Acid pKa: 13.281789
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0065289
• LogD (pH = 7.4): 3.3913105
• Log P: 3.547672
• Molar Refractivity: 102.7016 cm^3
• Polarizability: 38.42383 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.02

Product Information

• Purity: 95%
• Salt Data: HCl