5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide

• ChemBase ID: 6259
• Molecular Formular: C20H20N2O
• Molecular Mass: 304.3856
• Monoisotopic Mass: 304.15756327
• SMILES: C(=O)(c1c(C)ccc(c1)N)N[C@H](C)c1c2c(ccc1)cccc2
• Canonical SMILES: Nc1ccc(c(c1)C(=O)N[C@@H](c1cccc2c1cccc2)C)C
• InChI: InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1
• InChIKey: UVERBUNNCOKGNZ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
• IUPAC Traditional name: 5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
• Synonyms: 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide

Database IDs

• PubChem SID: 160969684; 99445127
• PubChem CID: 24941262

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.47005
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.854568
• LogD (pH = 7.4): 3.8624806
• Log P: 3.8625824
• Molar Refractivity: 95.2563 cm^3
• Polarizability: 36.920544 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.79
• LOG S: -5.73
• Solubility (Water): 5.72e-04 g/l

DETAILS

DrugBank - DB08656

Drug information: experimental