Basic information
- CAS
21590-92-1- Standard SMILES
CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1- InChIKey
ITIONVBQFUNVJV-UHFFFAOYSA-N- Molecular formula
- C23H29N3O2
- Average molar mass
- 379.5 g/mol
- Monoisotopic mass
- 379.22597718
Overview
Etomidoline is an organic molecular entity.
Names & identifiers
- Preferred name
- Etomidoline
- IUPAC
- 2-ethyl-3-[4-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-one
- English name
- etomidoline
- Molecular formula
- C23H29N3O2
- Molecular weight
- 379.5
Names & synonyms
etomidolineAmidolineSmedolin21590-92-1NonspaEtomidolinaEtomidolinumDTXSID4048800WFS7G78GYJK-2680DTXCID70287261H-Isoindol-1-one, 2-ethyl-2,3-dihydro-3-((4-(2-(1-piperidinyl)ethoxy)phenyl)amino)-
Show more names
K 2680Phthalimidine, 2-ethyl-3-(β-piperidino-p-phenetidino)- (8CI)2-Ethyl-2,3-dihydro-3-[4-(2-piperidinoethoxy)anilino]-1H-isoindol-1-one2-Ethyl-2,3-dihydro-3-[[4-[2-(1-piperidinyl)ethoxy]phenyl]amino]-1H-isoindol-1-one1H-Isoindol-1-one, 2-ethyl-2,3-dihydro-3-[[4-[2-(1-piperidinyl)ethoxy]phenyl]amino]-
2-Ethyl-2,3-dihydro-3-((4-(2-(1-piperidinyl)ethoxy)phenyl)amino)-1H-isoindol-1-one2-Ethyl-3-(beta-piperidino-p-phenetidino)phthalimidine2-Ethyl-3-(p-(beta-piperidinoethoxy)phenylamino)-isoindoline-1-oneRefChem:921336244-463-92-ethyl-3-[4-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-oneAmidoline; K 2680; Nonspa; SmedolinSmedolin (TN)
Database identifiers
- CAS
21590-92-1
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 500
Physicochemical properties
- Melting point
- 106 · 106-107°
- Boiling point
- 507.34 °C · 507.34°C (rough estimate)
- Density
- 1.1315 · 1.1315 (rough estimate)
- refractive index
- 1.65 · 1.6500 (estimate)
- pka
- 8.75 · 8.75±0.10(Predicted)
- FDA UNII
- 7 G78GYJ · WFS7G78GYJ
- Toxicity
- 50 in · LD50 in mice (mg/kg): 176 orally; 44.8 i.v. (Giraldi, Mariotti, 1971)
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 in mice (mg/kg): 176 orally; 44.8 i.v. (Giraldi, Mariotti, 1971)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers3 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]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Additional notes
DefinitionChEBI: Etomidoline is an organic molecular entity.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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