Basic information
- CAS
65647-14-5- Standard SMILES
CCN(CC)CCN1CCN(c2ccccc2)c2ccccc2C1=O- InChIKey
DUKOQRXNBYNJED-UHFFFAOYSA-N- Molecular formula
- C21H27N3O
- Average molar mass
- 337.5 g/mol
- Monoisotopic mass
- 337.21541249
Names & identifiers
- Preferred name
- 5H-1,4-Benzodiazepin-5-one, 1,2,3,4-tetrahydro-4-(2-diethylaminoethyl)-1-phenyl-
- IUPAC
- 4-[2-(diethylamino)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one
- English name
- 1,2,3,4-Tetrahydro-4-(2-diethylaminoethyl)-1-phenyl-5H-1,4-benzodiazepin-5-one
- Molecular formula
- C21H27N3O
- Molecular weight
- 337.46
Names & synonyms
65647-14-55H-1,4-BENZODIAZEPIN-5-ONE, 1,2,3,4-TETRAHYDRO-4-(2-DIETHYLAMINOETHYL)-1-PHENYL-BRN 08309704-(2-Diethylaminoethyl)-1-phenyl-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-oneCHEMBL3276816DTXSID302158824-[2-(diethylamino)ethyl]-1-phenyl-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one1,2,3,4-Tetrahydro-4-(2-diethylaminoethyl)-1-phenyl-5H-1,4-benzodiazepin-5-one5H-1,4-Benzodiazepin-5-one, 4-[2-(diethylamino)ethyl]-1,2,3,4-tetrahydro-1-phenyl-
Database identifiers
- CAS
65647-14-5- PubChem CID
- 47693
- DTXSID
DTXSID30215882- ChEMBL
CHEMBL3276816- Nikkaji
- J69.329D
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 26.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 417
Physicochemical properties
- Melting point
- 84 · 84-85 °C(Solv: hexane (110-54-3))
- Boiling point
- 496.6 · 496.6±45.0 °C(Predicted)
- Density
- 1.096 · 1.096±0.06 g/cm3(Predicted)
- pka
- 9.73 · 9.73±0.25(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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