[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate

C22H32N2O4S — CID 7739332

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
SMILESCc1cc(C)c(NC(=O)COC(=O)CSCC(=O)N(C)C2CCCCC2)c(C)c1
InChIInChI=1S/C22H32N2O4S/c1-15-10-16(2)22(17(3)11-15)23-19(25)12-28-21(27)14-29-13-20(26)24(4)18-8-6-5-7-9-18/h10-11,18H,5-9,12-14H2,1-4H3,(H,23,25)
InChIKeyVQTRNHZYAQDVFY-UHFFFAOYSA-N
MW420.58 g/mol
LogP3.62
Rot. Bonds8

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 7739332) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
PubChem CID7739332
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
SMILESCc1cc(C)c(NC(=O)COC(=O)CSCC(=O)N(C)C2CCCCC2)c(C)c1
InChIInChI=1S/C22H32N2O4S/c1-15-10-16(2)22(17(3)11-15)23-19(25)12-28-21(27)14-29-13-20(26)24(4)18-8-6-5-7-9-18/h10-11,18H,5-9,12-14H2,1-4H3,(H,23,25)
InChIKeyVQTRNHZYAQDVFY-UHFFFAOYSA-N
XLogP3.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739296
(2-anilino-2-oxoethyl) 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739318
[2-(4-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739342
[2-(3-cyanoanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739312
[2-(3-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739338
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] cyclohexanecarboxylate
CID 2430456
2-[cycloheptyl(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 16577746
2-[cyclohexyl(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 4818302
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739333
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739341
N-cyclopentyl-2-[(3,5-dimethylphenyl)methylsulfanyl]-N-methylacetamide
CID 28632690
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739268

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate (CID 7739332) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate is Cc1cc(C)c(NC(=O)COC(=O)CSCC(=O)N(C)C2CCCCC2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is VQTRNHZYAQDVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-15-10-16(2)22(17(3)11-15)23-19(25)12-28-21(27)14-29-13-20(26)24(4)18-8-6-5-7-9-18/h10-11,18H,5-9,12-14H2,1-4H3,(H,23,25).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 420.58 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7739332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).