N-(2,3-dimethylphenyl)-2-({[(2,3-dimethylphenyl)carbamoyl]methyl}amino)acetamide hydrochloride

• ChemBase ID: 234183
• Molecular Formular: C20H26ClN3O2
• Molecular Mass: 375.89234
• Monoisotopic Mass: 375.17135477
• SMILES: c1(NC(=O)CNCC(=O)Nc2c(c(ccc2)C)C)c(c(ccc1)C)C.Cl
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CNCC(=O)Nc1cccc(c1C)C.Cl
• InChI: InChI=1S/C20H25N3O2.ClH/c1-13-7-5-9-17(15(13)3)22-19(24)11-21-12-20(25)23-18-10-6-8-14(2)16(18)4;/h5-10,21H,11-12H2,1-4H3,(H,22,24)(H,23,25);1H
• InChIKey: SVFZMXJPRZGHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylphenyl)-2-({[(2,3-dimethylphenyl)carbamoyl]methyl}amino)acetamide hydrochloride
• IUPAC Traditional name: N-(2,3-dimethylphenyl)-2-({[(2,3-dimethylphenyl)carbamoyl]methyl}amino)acetamide hydrochloride
• Synonyms: N-(2,3-dimethylphenyl)-2-({2-[(2,3-dimethylphenyl)amino]-2-oxoethyl}amino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD07287164
• PubChem SID: 164290093
• PubChem CID: 16243659

CALCULATED PROPERTIES

• Acid pKa: 13.354917
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1355138
• LogD (pH = 7.4): 3.526229
• Log P: 3.6853776
• Molar Refractivity: 103.582 cm^3
• Polarizability: 38.26913 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%
• Salt Data: HCl