[2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate

C17H23NO3 — CID 2495268

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CCCCC2)c(C)c1
InChIInChI=1S/C17H23NO3/c1-12-8-9-15(13(2)10-12)18-16(19)11-21-17(20)14-6-4-3-5-7-14/h8-10,14H,3-7,11H2,1-2H3,(H,18,19)
InChIKeyXJGPAHMLWGPHFR-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.37
Rot. Bonds4

About [2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate

[2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate (PubChem CID 2495268) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate
PubChem CID2495268
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CCCCC2)c(C)c1
InChIInChI=1S/C17H23NO3/c1-12-8-9-15(13(2)10-12)18-16(19)11-21-17(20)14-6-4-3-5-7-14/h8-10,14H,3-7,11H2,1-2H3,(H,18,19)
InChIKeyXJGPAHMLWGPHFR-UHFFFAOYSA-N
XLogP3.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7948972
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] cyclohexanecarboxylate
CID 2430456
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate
CID 9067614
[2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 2356187
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776162
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4858273
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7186999
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932109
[2-(2-chloroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2495206
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2547362
[2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2391445
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410884

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate (CID 2495268) is [2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate is Cc1ccc(NC(=O)COC(=O)C2CCCCC2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate?
The InChIKey is XJGPAHMLWGPHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-8-9-15(13(2)10-12)18-16(19)11-21-17(20)14-6-4-3-5-7-14/h8-10,14H,3-7,11H2,1-2H3,(H,18,19).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate?
[2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate has a molecular weight of 289.38 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate is sourced from PubChem (CID 2495268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).