N-(3,4-dimethylphenyl)-3-methyl-2-(1H-pyrrol-1-yl)butanamide

• ChemBase ID: 53581
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: C(=O)(Nc1cc(c(cc1)C)C)C(n1cccc1)C(C)C
• Canonical SMILES: CC(C(n1cccc1)C(=O)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C17H22N2O/c1-12(2)16(19-9-5-6-10-19)17(20)18-15-8-7-13(3)14(4)11-15/h5-12,16H,1-4H3,(H,18,20)
• InChIKey: KPCZWMSGCJLOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-3-methyl-2-(1H-pyrrol-1-yl)butanamide
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-3-methyl-2-(pyrrol-1-yl)butanamide
• Synonyms: N-(3,4-Dimethylphenyl)-3-methyl-2-(1H-pyrrol-1-yl)butanamide

Database IDs

• MDL Number: MFCD08083044
• PubChem SID: 162058344
• PubChem CID: 15943314

CALCULATED PROPERTIES

• Acid pKa: 13.488107
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6721935
• LogD (pH = 7.4): 4.672193
• Log P: 4.6721935
• Molar Refractivity: 83.6473 cm^3
• Polarizability: 31.575592 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false