4-(dimethylamino)-N-[(7R)-7-hydroxy-7-nitrosoheptyl]benzamide

• ChemBase ID: 2294
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: O=C(c1ccc(N(C)C)cc1)NCCCCCC[C@@H](O)N=O
• Canonical SMILES: O[C@@H](N=O)CCCCCCNC(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,15,20H,3-7,12H2,1-2H3,(H,17,21)/t15-/m1/s1
• InChIKey: MXWDXXXCTLNLQS-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-N-[(7R)-7-hydroxy-7-nitrosoheptyl]benzamide
• IUPAC Traditional name: 4-(dimethylamino)-N-[(7R)-7-hydroxy-7-nitrosoheptyl]benzamide
• Synonyms: 4-Dimethylamino-N-(6-Hydroxycarbamoyethyl)Benzamide-N-Hydroxy-7-(4-Dimethyla Minobenzoyl)Aminoheptanamide

Database IDs

• PubChem SID: 46507995; 160965746
• PubChem CID: 17753849

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.742514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2570693
• LogD (pH = 7.4): 2.2612169
• Log P: 2.2612898
• Molar Refractivity: 86.7856 cm^3
• Polarizability: 32.554348 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.6
• LOG S: -3.15
• Solubility (Water): 2.20e-01 g/l

DETAILS

DrugBank - DB02565

Drug information: experimental