Basic information
- CAS
54063-39-7- Standard SMILES
CCC(C(=O)OC(COCC(C)C)CN1CCN(C)CC1)c1ccccc1- InChIKey
JAHOJXDGNNONSL-UHFFFAOYSA-N- Molecular formula
- C22H36N2O3
- Average molar mass
- 376.5 g/mol
- Monoisotopic mass
- 376.27259301
Names & identifiers
- Preferred name
- Fenetradil
- IUPAC
- [1-(4-methylpiperazin-1-yl)-3-(2-methylpropoxy)propan-2-yl] 2-phenylbutanoate
- English name
- Fenetradil
- Molecular formula
- C22H36N2O3
- Molecular weight
- 376.53
Names & synonyms
Fenetradil54063-39-7Fenetradil [INN:DCF]UNII-9GXY5Z08739GXY5Z0873FENETRADIL [INN]1-(Isobutoxymethyl)-2-(4-methyl-1-piperazinyl)ethyl 2-phenylbutyratefenetradilumRefChem:140152[1-(4-methylpiperazin-1-yl)-3-(2-methylpropoxy)propan-2-yl] 2-phenylbutanoateorb2814973SCHEMBL2110719
Show more names
Benzeneacetic acid, α-ethyl-, 2-(4-methyl-1-piperazinyl)-1-[(2-methylpropoxy)methyl]ethyl ester
CHEMBL2104222DTXSID508663901-(4-METHYLPIPERAZIN-1-YL)-3-(2-METHYLPROPOXY)PROPAN-2-YL 2-PHENYLBUTANOATENS00122437T202738Q27272540
Database identifiers
- CAS
54063-39-7- PubChem CID
- 216214
- DTXSID
DTXSID50866390- ChEMBL
CHEMBL2104222- UNII
- 9GXY5Z0873
- Nikkaji
- J12.415J
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 42 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 11
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 416
Physicochemical properties
- Boiling point
- 462.6 · 462.6±45.0 °C(Predicted)
- Density
- 1.026 · 1.026±0.06 g/cm3(Predicted)
- pka
- 7.53 · 7.53±0.10(Predicted)
- FDA UNII
- 9 GXY5Z0873 · 9GXY5Z0873
Chemistry & industry
Suppliers1 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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