2-[1-(2-cyanoethyl)-1H-pyrrol-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide

• ChemBase ID: 80876
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: n1(c(ccc1)C(=O)C(=O)NCCc1ccc(c(c1)OC)OC)CCC#N
• Canonical SMILES: N#CCCn1cccc1C(=O)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H21N3O4/c1-25-16-7-6-14(13-17(16)26-2)8-10-21-19(24)18(23)15-5-3-11-22(15)12-4-9-20/h3,5-7,11,13H,4,8,10,12H2,1-2H3,(H,21,24)
• InChIKey: ZXDTXEQGFSIRFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-cyanoethyl)-1H-pyrrol-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide
• IUPAC Traditional name: 2-[1-(2-cyanoethyl)pyrrol-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide
• Synonyms: N1-(3,4-dimethoxyphenethyl)-2-[1-(2-cyanoethyl)-1H-pyrrol-2-yl]-2-oxoacetamide

Database IDs

• MDL Number: MFCD00118736
• PubChem SID: 162067995
• PubChem CID: 2776697

CALCULATED PROPERTIES

• Acid pKa: 11.967863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6015188
• LogD (pH = 7.4): 1.6015085
• Log P: 1.601519
• Molar Refractivity: 96.5649 cm^3
• Polarizability: 36.689095 Å^3
• Polar Surface Area: 93.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true