N,N-diethyl-3,4,5-trimethyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 79361
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: [nH]1c(c(c(c1C)C)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1[nH]c(c(c1C)C)C)CC
• InChI: InChI=1S/C12H20N2O/c1-6-14(7-2)12(15)11-9(4)8(3)10(5)13-11/h13H,6-7H2,1-5H3
• InChIKey: BJFUEJMWVBADGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-3,4,5-trimethyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N,N-diethyl-3,4,5-trimethyl-1H-pyrrole-2-carboxamide
• Synonyms: N2,N2-diethyl-3,4,5-trimethyl-1H-pyrrole-2-carboxamide

Database IDs

• CAS Number: 58803-92-2
• MDL Number: MFCD00174099
• PubChem SID: 162044124
• PubChem CID: 2775005

CALCULATED PROPERTIES

• Acid pKa: 16.037336
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2111416
• LogD (pH = 7.4): 2.2111435
• Log P: 2.2111435
• Molar Refractivity: 64.2954 cm^3
• Polarizability: 23.526869 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true