4-amino-N-(2,5-dimethyl-1H-pyrrol-1-yl)benzamide

• ChemBase ID: 123496
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: n1(NC(=O)c2ccc(N)cc2)c(ccc1C)C
• Canonical SMILES: Nc1ccc(cc1)C(=O)Nn1c(C)ccc1C
• InChI: InChI=1S/C13H15N3O/c1-9-3-4-10(2)16(9)15-13(17)11-5-7-12(14)8-6-11/h3-8H,14H2,1-2H3,(H,15,17)
• InChIKey: JOZYIPLXVUKKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2,5-dimethyl-1H-pyrrol-1-yl)benzamide
• IUPAC Traditional name: 4-amino-N-(2,5-dimethylpyrrol-1-yl)benzamide
• Synonyms: 4-amino-N-(2,5-dimethyl-1H-pyrrol-1-yl)benzamide

Database IDs

• PubChem SID: 162217849
• PubChem CID: 16476308

CALCULATED PROPERTIES

• Acid pKa: 12.380421
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2178047
• LogD (pH = 7.4): 1.2189102
• Log P: 1.2189283
• Molar Refractivity: 70.7637 cm^3
• Polarizability: 25.310827 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true