3-[4-(aminomethyl)cyclohexyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide hydrochloride

• ChemBase ID: 62948
• Molecular Formular: C19H27ClN2O2S
• Molecular Mass: 382.94788
• Monoisotopic Mass: 382.14817679
• SMILES: c1(sc2c(c1C1CCC(CC1)CN)cccc2)C(=O)NCCOC.Cl
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C1CCC(CC1)CN)cccc2.Cl
• InChI: InChI=1S/C19H26N2O2S.ClH/c1-23-11-10-21-19(22)18-17(14-8-6-13(12-20)7-9-14)15-4-2-3-5-16(15)24-18;/h2-5,13-14H,6-12,20H2,1H3,(H,21,22);1H
• InChIKey: DUDQZCVYFIQZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(aminomethyl)cyclohexyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide hydrochloride
• IUPAC Traditional name: 3-[4-(aminomethyl)cyclohexyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide hydrochloride
• Synonyms: 3-(4-Aminomethyl-cyclohexyl)-benzo[b]thiophene-2-carboxylic acid (2-methoxy-ethyl)-amide hydrochloride

Database IDs

• MDL Number: MFCD21606197
• PubChem SID: 162028687
• PubChem CID: 71298919

CALCULATED PROPERTIES

• Acid pKa: 14.932497
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0788366
• LogD (pH = 7.4): 0.33208522
• Log P: 2.9454525
• Molar Refractivity: 98.4502 cm^3
• Polarizability: 39.166485 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false