N-[3-cyano-4,5-dimethyl-1-(2,4,6-trimethylphenyl)-1H-pyrrol-2-yl]acetamide

• ChemBase ID: 54026
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: n1(c(c(c(c1C)C)C#N)NC(=O)C)c1c(cc(cc1C)C)C
• Canonical SMILES: N#Cc1c(C)c(n(c1NC(=O)C)c1c(C)cc(cc1C)C)C
• InChI: InChI=1S/C18H21N3O/c1-10-7-11(2)17(12(3)8-10)21-14(5)13(4)16(9-19)18(21)20-15(6)22/h7-8H,1-6H3,(H,20,22)
• InChIKey: SQNSSHZDFIHXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-cyano-4,5-dimethyl-1-(2,4,6-trimethylphenyl)-1H-pyrrol-2-yl]acetamide
• IUPAC Traditional name: N-[3-cyano-4,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-2-yl]acetamide
• Synonyms: N-[3-Cyano-4,5-dimethyl-1-(2,4,6-trimethyl-phenyl) -1H-pyrrol-2-yl]-acetamide

Database IDs

• MDL Number: MFCD18384850
• PubChem SID: 162058789
• PubChem CID: 401907

CALCULATED PROPERTIES

• Acid pKa: 13.435815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5283
• LogD (pH = 7.4): 3.5282996
• Log P: 3.5283
• Molar Refractivity: 100.9628 cm^3
• Polarizability: 33.848404 Å^3
• Polar Surface Area: 57.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%