[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-cyclohexylacetate

C22H33NO3 — CID 42968314

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-cyclohexylacetate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)CC1CCCCC1
InChIInChI=1S/C22H33NO3/c1-15(2)18-11-8-12-19(16(3)4)22(18)23-20(24)14-26-21(25)13-17-9-6-5-7-10-17/h8,11-12,15-17H,5-7,9-10,13-14H2,1-4H3,(H,23,24)
InChIKeyGINQROUYTZEKGR-UHFFFAOYSA-N
MW359.51 g/mol
LogP5.39
Rot. Bonds7

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-cyclohexylacetate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-cyclohexylacetate (PubChem CID 42968314) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-cyclohexylacetate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-cyclohexylacetate
PubChem CID42968314
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-cyclohexylacetate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)CC1CCCCC1
InChIInChI=1S/C22H33NO3/c1-15(2)18-11-8-12-19(16(3)4)22(18)23-20(24)14-26-21(25)13-17-9-6-5-7-10-17/h8,11-12,15-17H,5-7,9-10,13-14H2,1-4H3,(H,23,24)
InChIKeyGINQROUYTZEKGR-UHFFFAOYSA-N
XLogP5.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4-Fluorophenyl)carbamoyl]methyl 3-cyclopentylpropanoate
CID 2338160
[N-(2,6-dimethylphenyl)carbamoyl]methyl acetate
CID 716418
[2-Oxo-2-(4-propan-2-ylanilino)ethyl] 2-cyclopentylacetate
CID 2343268
[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2380295
[2-(3-Fluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2425033
[2-Oxo-2-(2-phenylanilino)ethyl] 2-methoxyacetate
CID 2437429
[2-(2,6-Dimethylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2511118
[2-Oxo-2-(4-propan-2-ylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4348741
[2-(2-Ethyl-6-methylanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 8233956
(2-Anilino-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16304613
1-(4-Fluoroanilino)-1-oxopropan-2-yl cyclohexylacetate
CID 24979310
(2,6-Diisopropyl-phenyl)-carbamic acid 2-heptanoylamino-2-phenyl-ethyl ester
CID 9825108

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-cyclohexylacetate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-cyclohexylacetate (CID 42968314) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-cyclohexylacetate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-cyclohexylacetate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-cyclohexylacetate is CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)CC1CCCCC1.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-cyclohexylacetate?
The InChIKey is GINQROUYTZEKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-15(2)18-11-8-12-19(16(3)4)22(18)23-20(24)14-26-21(25)13-17-9-6-5-7-10-17/h8,11-12,15-17H,5-7,9-10,13-14H2,1-4H3,(H,23,24).
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-cyclohexylacetate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-cyclohexylacetate has a molecular weight of 359.51 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-cyclohexylacetate is sourced from PubChem (CID 42968314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).