[2-oxo-2-(2,4,6-trimethylanilino)ethyl] cyclohexanecarboxylate

C18H25NO3 — CID 2430456

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] cyclohexanecarboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)C2CCCCC2)c(C)c1
InChIInChI=1S/C18H25NO3/c1-12-9-13(2)17(14(3)10-12)19-16(20)11-22-18(21)15-7-5-4-6-8-15/h9-10,15H,4-8,11H2,1-3H3,(H,19,20)
InChIKeyCQBRJROHLMTCDL-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.67
Rot. Bonds4

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] cyclohexanecarboxylate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] cyclohexanecarboxylate (PubChem CID 2430456) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] cyclohexanecarboxylate
PubChem CID2430456
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] cyclohexanecarboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)C2CCCCC2)c(C)c1
InChIInChI=1S/C18H25NO3/c1-12-9-13(2)17(14(3)10-12)19-16(20)11-22-18(21)15-7-5-4-6-8-15/h9-10,15H,4-8,11H2,1-3H3,(H,19,20)
InChIKeyCQBRJROHLMTCDL-UHFFFAOYSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2495268
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739332
2-[cyclohexyl(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 4818302
2-[cycloheptyl(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 16577746
[2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 2356187
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 41427514
[2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 8019688
[2-[4-(dimethylamino)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 3621562
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084202
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717201
3-(cyclohexylamino)-N-(2,4,6-trimethylphenyl)propanamide;hydrochloride
CID 2843030
[2-(2-chloroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2495206

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] cyclohexanecarboxylate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] cyclohexanecarboxylate (CID 2430456) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] cyclohexanecarboxylate is Cc1cc(C)c(NC(=O)COC(=O)C2CCCCC2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] cyclohexanecarboxylate?
The InChIKey is CQBRJROHLMTCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12-9-13(2)17(14(3)10-12)19-16(20)11-22-18(21)15-7-5-4-6-8-15/h9-10,15H,4-8,11H2,1-3H3,(H,19,20).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] cyclohexanecarboxylate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] cyclohexanecarboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] cyclohexanecarboxylate is sourced from PubChem (CID 2430456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).