[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

C19H27NO3S — CID 24980330

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)NCC2CCCCC2)cc1C
InChIInChI=1S/C19H27NO3S/c1-14-8-9-17(10-15(14)2)24-13-19(22)23-12-18(21)20-11-16-6-4-3-5-7-16/h8-10,16H,3-7,11-13H2,1-2H3,(H,20,21)
InChIKeyCJWMMTJFQYKGSE-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.64
Rot. Bonds7

About [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (PubChem CID 24980330) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
PubChem CID24980330
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)NCC2CCCCC2)cc1C
InChIInChI=1S/C19H27NO3S/c1-14-8-9-17(10-15(14)2)24-13-19(22)23-12-18(21)20-11-16-6-4-3-5-7-16/h8-10,16H,3-7,11-13H2,1-2H3,(H,20,21)
InChIKeyCJWMMTJFQYKGSE-UHFFFAOYSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486756
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352649
(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486788
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486784
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352537
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352683
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352689
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 55315732
3-(3,4-dimethylphenyl)sulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide
CID 111460314
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9319270
methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate
CID 7352550

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (CID 24980330) is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(=O)NCC2CCCCC2)cc1C.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The InChIKey is CJWMMTJFQYKGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-14-8-9-17(10-15(14)2)24-13-19(22)23-12-18(21)20-11-16-6-4-3-5-7-16/h8-10,16H,3-7,11-13H2,1-2H3,(H,20,21).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate has a molecular weight of 349.50 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 24980330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).