N-(4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)phenyl)-2-methylbenzamide
Basic information
- CAS
150683-27-5- Standard SMILES
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)cc1- InChIKey
CJXNPZYKFICIJP-UHFFFAOYSA-N- Molecular formula
- C25H23ClN2O3
- Average molar mass
- 434.9 g/mol
- Monoisotopic mass
- 434.1397203
Names & identifiers
- Preferred name
- N-(4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)phenyl)-2-methylbenzamide
- IUPAC
- N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
- English name
- Tolvaptan Impurity 11
- Molecular formula
- C25H23ClN2O3
- Molecular weight
- 434.91
Names & synonyms
150683-27-5XJK4P8T4PNbenzazepine derivative, 20SCHEMBL5485609BDBM35718N-(4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)phenyl)-2-methylbenzamideDesmethyl Tolvaptan (3-Methylphenyl)benzamide)Benzamide, N-[4-[(7-chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl]phenyl]-2-methyl-N-[4-[(7-Chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl]phenyl]-2-methylbenzamideTovaptan impurity FTolvaptan Impurity 11
Database identifiers
- CAS
150683-27-5- PubChem CID
- 44520892
- UNII
- XJK4P8T4PN
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 636
Physicochemical properties
- Boiling point
- 580 · 580.0±50.0 °C(Predicted)
- Density
- 1.333 · 1.333±0.06 g/cm3(Predicted)
- pka
- 13 · 13.00±0.70(Predicted)
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Compound notes
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