Simetride
Basic information
- CAS
154-82-5- Standard SMILES
CCCc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(CCC)cc3OC)CC2)c(OC)c1- InChIKey
IMOLVSPMDGCLMB-UHFFFAOYSA-N- Molecular formula
- C28H38N2O6
- Average molar mass
- 498.6 g/mol
- Monoisotopic mass
- 498.27298694
Overview
Simetride is an alkylbenzene.
Names & identifiers
- Preferred name
- Simetride
- IUPAC
- 2-(2-methoxy-4-propylphenoxy)-1-[4-[2-(2-methoxy-4-propylphenoxy)acetyl]piperazin-1-yl]ethanone
- English name
- Simetride
- Molecular formula
- C28H38N2O6
- Molecular weight
- 498.61
Names & synonyms
Simetride154-82-5SimetridaKyorin AP 2SimetridumSimetride [INN:JAN]Simetridum [INN-Latin]Simetrida [INN-Spanish]1,4-Bis((2-methoxy-4-propylphenoxy)acetyl)piperazineDTXSID2057651UNII-QU6P2P8XLWQU6P2P8XLW
Show more names
Kyorin AP2Kyorin AP-21,4-Bis(2-methoxy-4-propylphenoxyacetyl)piperazineEthanone, 1,1'-(1,4-piperazinediyl)bis[2-(2-methoxy-4-propylphenoxy)-2-(2-methoxy-4-propylphenoxy)-1-[4-[2-(2-methoxy-4-propylphenoxy)acetyl]piperazin-1-yl]ethanone2-(2-methoxy-4-propyl-phenoxy)-1-[4-[2-(2-methoxy-4-propyl-phenoxy)acetyl]piperazin-1-yl]ethanone2-(2-methoxy-4-propylphenoxy)-1-{4-[2-(2-methoxy-4-propylphenoxy)acetyl]piperazin-1-yl}ethan-1-one2-(2-methoxy-4-propyl-phenoxy)-1-[4-[2-(2-methoxy-4-propyl-phenoxy)ethanoyl]piperazin-1-yl]ethanone
Simetride (JAN)BRN 0772468SIMETRIDE [INN]SIMETRIDE [JAN]Piperazine, 1,4-bis((2-methoxy-4-propylphenoxy)acetyl)-SIMETRIDE [MI]SIMETRIDE [WHO-DD]DTXCID3031440
Database identifiers
- CAS
154-82-5- PubChem CID
- 71622
- DTXSID
DTXSID2057651- ChEMBL
CHEMBL2104924- ChEBI
CHEBI:134727- UNII
- QU6P2P8XLW
- Nikkaji
- J10.216D
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 77.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 12
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 612
Physicochemical properties
- Melting point
- 128 · 128-130° (FR M2936); mp 138.5-139° (Irikura, 1963)
- Boiling point
- 682.6 · 682.6±55.0 °C(Predicted)
- Density
- 1.147 · 1.147±0.06 g/cm3(Predicted)
- pka
- -1.14 · -1.14±0.70(Predicted)
- FDA UNII
- 6 P2P8XLW · QU6P2P8XLW
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Toxicity
- 50 i.p · LD50 i.p. in mice: 15000 mg/kg (Irikura)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 i.p. in mice: 15000 mg/kg (Irikura)
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesSimetride is an analgesic agent. Simeicui is used for pain relief[1].
Additional notes
DefinitionChEBI: Simetride is an alkylbenzene.
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Related reactions
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Compound notes
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