N-(heptan-2-yl)-2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 284643
• Molecular Formular: C18H28N2O
• Molecular Mass: 288.42772
• Monoisotopic Mass: 288.22016353
• SMILES: C(=O)(C1c2c(NC(C1)C)cccc2)NC(CCCCC)C
• Canonical SMILES: CCCCCC(NC(=O)C1CC(C)Nc2c1cccc2)C
• InChI: InChI=1S/C18H28N2O/c1-4-5-6-9-13(2)20-18(21)16-12-14(3)19-17-11-8-7-10-15(16)17/h7-8,10-11,13-14,16,19H,4-6,9,12H2,1-3H3,(H,20,21)
• InChIKey: CVIOQQALQYDSBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(heptan-2-yl)-2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-(heptan-2-yl)-2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide
• Synonyms: N-(heptan-2-yl)-2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide

Database IDs

• MDL Number: MFCD20502235
• PubChem SID: 180670174
• PubChem CID: 54596087

CALCULATED PROPERTIES

• Acid pKa: 16.074833
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6040633
• LogD (pH = 7.4): 3.6159914
• Log P: 3.6161454
• Molar Refractivity: 89.0344 cm^3
• Polarizability: 34.056694 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.607

Product Information

• Purity: 95%