Basic information
- CAS
100447-54-9- Standard SMILES
CCN(CC)CCNC(=O)[C@@H]1Oc2ccccc2O[C@H]1c1ccccc1- InChIKey
BQKAIPBBWHMZKR-VQTJNVASSA-N- Molecular formula
- C21H26N2O3
- Average molar mass
- 354.4 g/mol
- Monoisotopic mass
- 354.1943427
Names & identifiers
- Preferred name
- 1,4-Benzodioxan-2-carboxamide, N-(2-(diethylamino)ethyl)-3-phenyl-, (E)-
- IUPAC
- (2S,3R)-N-[2-(diethylamino)ethyl]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
- English name
- 1,4-Benzodioxan-2-carboxamide, N-(2-(diethylamino)ethyl)-3-phenyl-, (E )-
- Molecular formula
- C21H26N2O3
- Molecular weight
- 354.44
Names & synonyms
100447-54-91,4-BENZODIOXAN-2-CARBOXAMIDE, N-(2-(DIETHYLAMINO)ETHYL)-3-PHENYL-, (E)-trans-N-(2-(Diethylamino)ethyl)-3-phenyl-1,4-benzodioxan-2-carboxamidetrans-N-(2-(Diethylamino)ethyl)-2,3-dihydro-3-phenyl-1,4-benzodioxin-2-carboxamideDTXSID00143289RefChem:220074DTXCID9065780(2r,3s)-n-[2-(diethylamino)ethyl]-3-phenyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide(2S,3R)-N-[2-(diethylamino)ethyl]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide1,4-BENZODIOXAN-2-CARBOXAMIDE, N-(2-(DIETHYLAMINO)ETHYL)-3-PHENYL-, (E )-
Database identifiers
- CAS
100447-54-9- PubChem CID
- 57862
- DTXSID
DTXSID00143289- Nikkaji
- J220.776A
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 50.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 435
Physicochemical properties
- Boiling point
- 540.154 · 540.154±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.135 · 1.135±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.756 · 13.756±0.40(predicted)
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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