N-{[(2,6-dimethylphenyl)carbamoyl]methyl}-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 235174
• Molecular Formular: C13H20ClN3O2
• Molecular Mass: 285.7698
• Monoisotopic Mass: 285.12440458
• SMILES: c1(NC(=O)CNC(=O)CNC)c(cccc1C)C.Cl
• Canonical SMILES: CNCC(=O)NCC(=O)Nc1c(C)cccc1C.Cl
• InChI: InChI=1S/C13H19N3O2.ClH/c1-9-5-4-6-10(2)13(9)16-12(18)8-15-11(17)7-14-3;/h4-6,14H,7-8H2,1-3H3,(H,15,17)(H,16,18);1H
• InChIKey: VCPPTCKVIATDLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2,6-dimethylphenyl)carbamoyl]methyl}-2-(methylamino)acetamide hydrochloride
• IUPAC Traditional name: N-{[(2,6-dimethylphenyl)carbamoyl]methyl}-2-(methylamino)acetamide hydrochloride
• Synonyms: N-{2-[(2,6-dimethylphenyl)amino]-2-oxoethyl}-2-(methylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD08447236
• PubChem SID: 164291084
• PubChem CID: 20847940

CALCULATED PROPERTIES

• Acid pKa: 12.930304
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.16508
• LogD (pH = 7.4): -0.49241856
• Log P: 0.6409663
• Molar Refractivity: 71.9412 cm^3
• Polarizability: 27.000122 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.277

Product Information

• Purity: 95%
• Salt Data: HCl