1H-Azepine, hexahydro-1-(3,4,5-trimethoxybenzoyl)-
Basic information
- CAS
21912-09-4- Standard SMILES
COc1cc(C(=O)N2CCCCCC2)cc(OC)c1OC- InChIKey
QMJXMZSJIGAVQX-UHFFFAOYSA-N- Molecular formula
- C16H23NO4
- Average molar mass
- 293.36 g/mol
- Monoisotopic mass
- 293.16270821
Names & identifiers
- Preferred name
- 1H-Azepine, hexahydro-1-(3,4,5-trimethoxybenzoyl)-
- IUPAC
- azepan-1-yl-(3,4,5-trimethoxyphenyl)methanone
Names & synonyms
21912-09-4BRN 13519151H-AZEPINE, HEXAHYDRO-1-(3,4,5-TRIMETHOXYBENZOYL)-DTXSID70176327Hexahydro-1-(3,4,5-trimethoxybenzoyl)-1H-azepine5-20-04-00041 (Beilstein Handbook Reference)RefChem:237358DTXCID30988181-(3,4,5-TRIMETHOXYBENZOYL)AZEPANE(Azepan-1-yl)(3,4,5-trimethoxyphenyl)methanoneCBMicro_015640azepan-1-yl-(3,4,5-trimethoxyphenyl)methanone
Show more names
Cambridge id 5257644Oprea1_115998STK017608AKOS000644699ST052854BIM-0015640.P001azepan-1-yl(3,4,5-trimethoxyphenyl)methanoneazaperhydroepinyl 3,4,5-trimethoxyphenyl ketone
Database identifiers
- CAS
21912-09-4- PubChem CID
- 30857
- DTXSID
DTXSID70176327
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 48 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 314
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Compound notes
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