N-ethyl-3-methyl-N-(propan-2-yl)-5-[(2S)-2-[(pyridin-4-yl)amino]propoxy]benzamide

• ChemBase ID: 4930
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: O=C(N(CC)C(C)C)c1cc(cc(C)c1)OC[C@H](C)Nc1ccncc1
• Canonical SMILES: CCN(C(=O)c1cc(OC[C@@H](Nc2ccncc2)C)cc(c1)C)C(C)C
• InChI: InChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1
• InChIKey: JMPSZYHYDMQFEO-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-methyl-N-(propan-2-yl)-5-[(2S)-2-[(pyridin-4-yl)amino]propoxy]benzamide
• IUPAC Traditional name: N-ethyl-N-isopropyl-3-methyl-5-[(2S)-2-(pyridin-4-ylamino)propoxy]benzamide
• Synonyms: N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE

Database IDs

• PubChem SID: 99443750; 160968362
• PubChem CID: 9820034

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.247197
• LogD (pH = 7.4): 2.3719556
• Log P: 3.2305808
• Molar Refractivity: 106.8949 cm^3
• Polarizability: 40.16428 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.84
• LOG S: -3.73
• Solubility (Water): 6.64e-02 g/l

DETAILS

DrugBank - DB07279

Drug information: experimental