N-Acetylamoxapine
Basic information
- CAS
126588-76-9- Standard SMILES
CC(=O)N1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1- InChIKey
DJLYJAUDFYYWCM-UHFFFAOYSA-N- Molecular formula
- C19H18ClN3O2
- Average molar mass
- 355.8 g/mol
- Monoisotopic mass
- 355.1087545
Overview
structure given in first source; metabolite of amoxapine
Names & identifiers
- Preferred name
- N-Acetylamoxapine
- IUPAC
- 1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
- English name
- N-acetylamoxapine
- Molecular formula
- C19H18ClN3O2
- Molecular weight
- 355.82
Names & synonyms
N-Acetylamoxapine126588-76-9DTXSID70155238RefChem:927023DTXCID5077729Amoxapine acetate II.DJLYJAUDFYYWCM-UHFFFAOYSA-N11-(4-Acetyl-1-piperazinyl)-2-chlorodibenzo[b,f][1,4]oxazepine #Piperazine, 1-acetyl-4-(2-chlorodibenz(b,f)(1,4)oxazepin-11-yl)-1-[4-(2-Chlorodibenzo[b,f][1,4]oxazepin-11-yl)piperazin-1-yl]ethan-1-one1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanoneEthanone, 1-[4-(2-chlorodibenz[b,f][1,4]oxazepin-11-yl)-1-piperazinyl]-
Database identifiers
- CAS
126588-76-9- PubChem CID
- 606205
- DTXSID
DTXSID70155238
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 45.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 533
Physicochemical properties
- Boiling point
- 545.576 · 545.576±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.354 · 1.354±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.411 · 4.411±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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