N-(1-ethylpiperidin-4-yl)-N-methyl-octahydro-1H-indole-2-carboxamide

• ChemBase ID: 265958
• Molecular Formular: C17H31N3O
• Molecular Mass: 293.44754
• Monoisotopic Mass: 293.24671263
• SMILES: C(=O)(C1NC2C(C1)CCCC2)N(C1CCN(CC1)CC)C
• Canonical SMILES: CCN1CCC(CC1)N(C(=O)C1CC2C(N1)CCCC2)C
• InChI: InChI=1S/C17H31N3O/c1-3-20-10-8-14(9-11-20)19(2)17(21)16-12-13-6-4-5-7-15(13)18-16/h13-16,18H,3-12H2,1-2H3
• InChIKey: HHSHRDJOGQTWNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethylpiperidin-4-yl)-N-methyl-octahydro-1H-indole-2-carboxamide
• IUPAC Traditional name: N-(1-ethylpiperidin-4-yl)-N-methyl-octahydro-1H-indole-2-carboxamide
• Synonyms: N-(1-ethylpiperidin-4-yl)-N-methyl-octahydro-1H-indole-2-carboxamide

Database IDs

• MDL Number: MFCD13732431
• PubChem SID: 164321868
• PubChem CID: 43579270

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.112857
• LogD (pH = 7.4): -2.8663373
• Log P: 1.2117952
• Molar Refractivity: 86.0928 cm^3
• Polarizability: 34.11747 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.857

Product Information

• Purity: 95%