Basic information
- CAS
57558-44-8- Standard SMILES
CCN(CCCC(=O)C1CCCCC1)C(C)Cc1ccc(OC)cc1- InChIKey
WAVYHSURRZBQKO-UHFFFAOYSA-N- Molecular formula
- C22H35NO2
- Average molar mass
- 345.5 g/mol
- Monoisotopic mass
- 345.26677936
Overview
RN given refers to parent; structure in first source
Names & identifiers
- Preferred name
- Secoverine
- IUPAC
- 1-cyclohexyl-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one
- English name
- Secoverine
- Molecular formula
- C22H35NO2
- Molecular weight
- 345.52
Names & synonyms
SecoverineSecoverinaSecoverinum57558-44-8512WJG3I0ODU 23849DTXSID908666321-Cyclohexyl-4-(ethyl(p-methoxy-alpha-methylphenethyl)amino)-1-butanone1-Cyclohexyl-4-(ethyl-(p-methoxy-alpha-methylphenethyl)amino)-1-butanone1-Butanone, 1-cyclohexyl-4-(ethyl(2-(4-methoxyphenyl)-1-methylethyl)amino)-secovorineRefChem:182201
Show more names
1-cyclohexyl-4-(ethyl(1-(4-methoxyphenyl)propan-2-yl)amino)butan-1-one1-Cyclohexyl-4-[ethyl[2-(4-methoxyphenyl)-1-methylethyl]amino]-1-butanone1-Butanone, 1-cyclohexyl-4-[ethyl[2-(4-methoxyphenyl)-1-methylethyl]amino]-
DTXCID002078751-cyclohexyl-4-(ethyl(p-methoxy-alpha-methylphenyl)amino)-1-butanoneSecoverine [INN]Secoverinum [INN-Latin]Secoverina [INN-Spanish]UNII-512WJG3I0O1-Cyclohexyl-4-(ethyl-(1-(4-methoxyphenyl)-2-poropyl)amino)-1-butanon1-cyclohexyl-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one
Database identifiers
- CAS
57558-44-8
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 10
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 370
Physicochemical properties
- Boiling point
- 471.8 · 471.8±35.0 °C(Predicted)
- Density
- 0.999 · 0.999±0.06 g/cm3(Predicted)
- pka
- 9.36 · 9.36±0.50(Predicted)
- FDA UNII
- 512 WJG3I0O · 512WJG3I0O
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationAgents that inhibit the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the MUSCARINIC ANTAGONISTS.
Suppliers2 total
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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