[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate

C19H25NO3S — CID 24982764

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C19H25NO3S/c1-15-7-9-17(10-8-15)24-14-19(22)23-13-18(21)20-12-11-16-5-3-2-4-6-16/h5,7-10H,2-4,6,11-14H2,1H3,(H,20,21)
InChIKeyNUFROTGBUQUINO-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.64
Rot. Bonds8

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate (PubChem CID 24982764) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
PubChem CID24982764
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C19H25NO3S/c1-15-7-9-17(10-8-15)24-14-19(22)23-13-18(21)20-12-11-16-5-3-2-4-6-16/h5,7-10H,2-4,6,11-14H2,1H3,(H,20,21)
InChIKeyNUFROTGBUQUINO-UHFFFAOYSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)thio]-N-(2-phenylethyl)acetamide
CID 846869
[2-(Benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2357308
[2-(Cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687520
N-[2-(1-cyclohexen-1-yl)ethyl]-2-[(4-methylphenyl)thio]acetamide
CID 2175467
[2-(Benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 2352571
[2-(Cyclopentylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 2353564
2-(Cyclopropylamino)-2-oxoethyl 2-(naphthalen-2-ylthio)acetate
CID 2356473
[2-(Cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2525653
N-[2-(1-cyclohexen-1-yl)ethyl]-2-[(4-methylphenyl)thio]propanamide
CID 2947047
3-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 2948475
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 3888275

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate (CID 24982764) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The InChIKey is NUFROTGBUQUINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-15-7-9-17(10-8-15)24-14-19(22)23-13-18(21)20-12-11-16-5-3-2-4-6-16/h5,7-10H,2-4,6,11-14H2,1H3,(H,20,21).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate has a molecular weight of 347.48 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 24982764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).