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

• ChemBase ID: 256203
• Molecular Formular: C10H22ClN3O2
• Molecular Mass: 251.75358
• Monoisotopic Mass: 251.14005464
• SMILES: C(=O)(NC(C)C)CNCC(=O)NC(C)C.Cl
• Canonical SMILES: CC(NC(=O)CNCC(=O)NC(C)C)C.Cl
• InChI: InChI=1S/C10H21N3O2.ClH/c1-7(2)12-9(14)5-11-6-10(15)13-8(3)4;/h7-8,11H,5-6H2,1-4H3,(H,12,14)(H,13,15);1H
• InChIKey: XLLWXONGOXYLLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-2-({[(propan-2-yl)carbamoyl]methyl}amino)acetamide hydrochloride
• IUPAC Traditional name: N-isopropyl-2-{[(isopropylcarbamoyl)methyl]amino}acetamide hydrochloride
• Synonyms: N-isopropyl-2-{[2-(isopropylamino)-2-oxoethyl]amino}acetamide hydrochloride

Database IDs

• MDL Number: MFCD10686803
• PubChem SID: 164312113
• PubChem CID: 43810620

CALCULATED PROPERTIES

• Acid pKa: 15.483031
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.7181373
• LogD (pH = 7.4): -1.1446258
• Log P: -0.85667896
• Molar Refractivity: 58.6352 cm^3
• Polarizability: 23.107792 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): -0.334

Product Information

• Purity: 95%