[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate

C19H22N2O3S — CID 2479351

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OCC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C19H22N2O3S/c1-14-6-4-5-7-17(14)25-13-19(23)24-12-18(22)20-15-8-10-16(11-9-15)21(2)3/h4-11H,12-13H2,1-3H3,(H,20,22)
InChIKeySMAUTWDYZMGFGG-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.34
Rot. Bonds7

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (PubChem CID 2479351) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
PubChem CID2479351
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OCC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C19H22N2O3S/c1-14-6-4-5-7-17(14)25-13-19(23)24-12-18(22)20-15-8-10-16(11-9-15)21(2)3/h4-11H,12-13H2,1-3H3,(H,20,22)
InChIKeySMAUTWDYZMGFGG-UHFFFAOYSA-N
XLogP3.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(2-Methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2433040
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(2-methylphenyl)sulfanylacetate
CID 2434543
2-[(4-methylphenyl)sulfanyl]-N-[2-(4-morpholinyl)phenyl]acetamide
CID 847697
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2604388
2-(2,4-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 2616433
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352664
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 16527759
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687965
2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 24980897
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 24981565
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 24981951
(2-Anilino-2-oxoethyl) 3-phenylsulfanylpropanoate
CID 2382834

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (CID 2479351) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate is Cc1ccccc1SCC(=O)OCC(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The InChIKey is SMAUTWDYZMGFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-14-6-4-5-7-17(14)25-13-19(23)24-12-18(22)20-15-8-10-16(11-9-15)21(2)3/h4-11H,12-13H2,1-3H3,(H,20,22).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate has a molecular weight of 358.46 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 2479351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).