Basic information
- CAS
78718-52-2- Standard SMILES
NC(N)=NCC1CCC(C(=O)Oc2ccccc2C(=O)OCc2ccccc2)CC1- InChIKey
IAXUQWSLRKIRFR-SAABIXHNSA-N- Molecular formula
- C23H27N3O4
- Average molar mass
- 409.5 g/mol
- Monoisotopic mass
- 409.20015635
Overview
Benzyl 2-({[4-(carbamimidamidomethyl)cyclohexyl]carbonyl}oxy)benzoate is a member of salicylates.
Names & identifiers
- Preferred name
- Benexate
- IUPAC
- benzyl 2-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxybenzoate
- English name
- Benexate
- Molecular formula
- C23H27N3O4
- Molecular weight
- 409.48
Names & synonyms
Benexate78718-52-2Benexate [INN]BenexatoBenzyl 2-((trans-4-(guanidinomethyl)cyclohexanecarbonyl)oxy)benzoatebenzyl 2-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxybenzoateO3PR2X907MBenexate (INN)Benzyl 2-((4-(guanidinomethyl)cyclohexane-1-carbonyl)oxy)benzoateBenzyl salicylate, trans-4-(guanidinomethyl)cyclohexanecarboxylateBenexatum [Latin]345948-48-3
Show more names
Benxatebenexate hydrochloride beta-cyclodextrin clathrate2-[4-(guanidinomethyl)cyclohexanecarbonyl]oxybenzoic acid benzyl esterphenylmethyl 2-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxybenzoate4α-(Guanidinomethyl)-1β-cyclohexanecarboxylic acid o-(benzyloxycarbonyl)phenyl ester4α-(Guanidinomethyl)-1β-cyclohexanecarboxylic acid 2-(benzyloxycarbonyl)phenyl ester4β-(Guanidinomethyl)-1α-cyclohexanecarboxylic acid o-(benzyloxycarbonyl)phenyl esterphenylmethyl 2-[4-[[bis(azanyl)methylideneamino]methyl]cyclohexyl]carbonyloxybenzoate
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 591
Physicochemical properties
- Boiling point
- 550.7 · 550.7±48.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 13.71 · 13.71±0.70(Predicted)
- FDA UNII
- 3 PR2X907M · O3PR2X907M
Chemistry & industry
Applications
UsesBenexate is a useful compound for identifying potential drug candidates against SARS-CoV-2 from existing drugs via in silico molecular modeling and docking.
Suppliers8 total
HubeiwidelychemicaltechnologyCo.,Ltd18627774460 · [email protected]
Sinoway Industrial co., ltd.+86-0592-5800732 +86-13806035118 · [email protected]
上海波以尔化工有限公司[email protected]
上海珀法姆医药科技有限公司+86 18721201413 · [email protected]
湖北威德利化学科技有限公司027-83991130 18627774460 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
上海瀚香生物科技有限公司17754423994 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
Additional notes
DefinitionChEBI: Benzyl 2-({[4-(carbamimidamidomethyl)cyclohexyl]carbonyl}oxy)benzoate is a member of salicylates.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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