1H-1,2,4-Benzotriazepine-3-carboxylic acid, 4,5-dihydro-4-methyl-5-oxo-, (2-diethylamino)ethyl ester
Basic information
- CAS
63931-80-6- Standard SMILES
CCN(CC)CCOC(=O)C1=NNc2ccccc2C(=O)N1C- InChIKey
RRJALEHWUMZEOH-UHFFFAOYSA-N- Molecular formula
- C16H22N4O3
- Average molar mass
- 318.37 g/mol
- Monoisotopic mass
- 318.16919058
Names & identifiers
- Preferred name
- 1H-1,2,4-Benzotriazepine-3-carboxylic acid, 4,5-dihydro-4-methyl-5-oxo-, (2-diethylamino)ethyl ester
- IUPAC
- 2-(diethylamino)ethyl 4-methyl-5-oxo-1H-1,2,4-benzotriazepine-3-carboxylate
Names & synonyms
BRN 06976601H-1,2,4-Benzotriazepine-3-carboxylic acid, 4,5-dihydro-4-methyl-5-oxo-, (2-diethylamino)ethyl ester63931-80-6DTXSID90213743RefChem:236945DTXCID201362342-(Diethylamino)ethyl 4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-benzotriazepine-3-carboxylate
Database identifiers
- CAS
63931-80-6- PubChem CID
- 3048701
- DTXSID
DTXSID90213743
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 74.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 462
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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