N-[3-(1H-imidazol-1-yl)propyl]-2-methylpentanamide

• ChemBase ID: 191299
• Molecular Formular: C12H21N3O
• Molecular Mass: 223.31464
• Monoisotopic Mass: 223.16846231
• SMILES: n1cn(cc1)CCCNC(=O)C(CCC)C
• Canonical SMILES: CCCC(C(=O)NCCCn1cncc1)C
• InChI: InChI=1S/C12H21N3O/c1-3-5-11(2)12(16)14-6-4-8-15-9-7-13-10-15/h7,9-11H,3-6,8H2,1-2H3,(H,14,16)
• InChIKey: OAGIWDCNZQQSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-methylpentanamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-methylpentanamide

Database IDs

• PubChem SID: 164247209
• PubChem CID: 3360137

CALCULATED PROPERTIES

• Acid pKa: 15.927866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.760095
• LogD (pH = 7.4): 1.2242684
• Log P: 1.2929338
• Molar Refractivity: 64.5719 cm^3
• Polarizability: 24.922777 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds