ethyl 5-[(cyclohexylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate hydrochloride

• ChemBase ID: 55786
• Molecular Formular: C16H27ClN2O2
• Molecular Mass: 314.85078
• Monoisotopic Mass: 314.17610579
• SMILES: [nH]1c(c(c(c1C)C(=O)OCC)C)CNC1CCCCC1.Cl
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)CNC1CCCCC1.Cl
• InChI: InChI=1S/C16H26N2O2.ClH/c1-4-20-16(19)15-11(2)14(18-12(15)3)10-17-13-8-6-5-7-9-13;/h13,17-18H,4-10H2,1-3H3;1H
• InChIKey: AZEUCTLVQLTFIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[(cyclohexylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 5-[(cyclohexylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate hydrochloride
• Synonyms: Ethyl 5-[(cyclohexylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD19103425
• PubChem SID: 162060549
• PubChem CID: 56773756

CALCULATED PROPERTIES

• Acid pKa: 14.36
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.23901853
• LogD (pH = 7.4): 1.3736653
• Log P: 3.4040182
• Molar Refractivity: 81.9213 cm^3
• Polarizability: 31.516153 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false