Nicafenine
Basic information
- CAS
64039-88-9- Standard SMILES
O=C(NCCOC(=O)c1ccccc1Nc1ccnc2cc(Cl)ccc12)c1cccnc1- InChIKey
XHMFPDMOPBXSDM-UHFFFAOYSA-N- Molecular formula
- C24H19ClN4O3
- Average molar mass
- 446.9 g/mol
- Monoisotopic mass
- 446.1145682
Overview
Nicafenine is a small molecule drug. Nicafenine has a monoisotopic molecular weight of 446.11 Da.
Names & identifiers
- Preferred name
- Nicafenine
- IUPAC
- 2-(pyridine-3-carbonylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate
- English name
- Nicafenine
- Molecular formula
- C24H19ClN4O3
- Molecular weight
- 446.89
Names & synonyms
NicafenineNicafenina64039-88-9NicafeninumF1DZD948G6DTXSID002140842-((7-Chloro-4-quinolinyl)amino)-2-((3-pyridinylcarbonyl)amino)benzoic acid ethyl esterRefChem:165646DTXCID00136575Nicafenine [INN]2-(pyridine-3-carbonylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoateN-(7-Chloro-4-quinolyl)anthranilic acid ester with N-(2-hydroxyethyl)nicotinamide
Show more names
β-nicotinamido-ethyl-N(7-chloro-4-quinolyl)-anthranilateBenzoic acid, 2-[(7-chloro-4-quinolinyl)amino]-, 2-[(3-pyridinylcarbonyl)amino]ethyl ester2-[(7-Chloroquinolin-4-yl)amino]benzenecarboxylic acid 2-[(3-pyridinylcarbonyl)amino]ethyl ester
Nicafeninum [INN-Latin]Nicafenina [INN-Spanish]UNII-F1DZD948G6ethyl glafenateSCHEMBL2109866CHEMBL21071512-(Nicotinoylamino)ethyl N-(7-chlor-4-chinolyl)anthranilatNS00126610
Database identifiers
- CAS
64039-88-9- PubChem CID
- 68831
- DTXSID
DTXSID00214084- ChEMBL
CHEMBL2107151- UNII
- F1DZD948G6
- Nikkaji
- J19.553G
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 93.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 636
Physicochemical properties
- Melting point
- 174 °C · 174 °C(Solv: chloroform (67-66-3))
- Boiling point
- 702.6 · 702.6±60.0 °C(Predicted)
- Density
- 1.366 · 1.366±0.06 g/cm3(Predicted)
- pka
- 12.69 · 12.69±0.46(Predicted)
- FDA UNII
- 1 DZD948G6 · F1DZD948G6
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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