[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

C21H20N2O4 — CID 7212983

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C)c(C(=O)CCC(=O)OCC(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C21H20N2O4/c1-14-3-4-15(2)18(11-14)19(24)9-10-21(26)27-13-20(25)23-17-7-5-16(12-22)6-8-17/h3-8,11H,9-10,13H2,1-2H3,(H,23,25)
InChIKeyJSLXFZXMMDYYBU-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.32
Rot. Bonds7

About [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (PubChem CID 7212983) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
PubChem CID7212983
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C)c(C(=O)CCC(=O)OCC(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C21H20N2O4/c1-14-3-4-15(2)18(11-14)19(24)9-10-21(26)27-13-20(25)23-17-7-5-16(12-22)6-8-17/h3-8,11H,9-10,13H2,1-2H3,(H,23,25)
InChIKeyJSLXFZXMMDYYBU-UHFFFAOYSA-N
XLogP3.32
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7790854
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212915
[2-(3-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212445
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 42966145
[2-(4-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2479700
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212510
[2-(2-acetylanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7221760
[2-(2-chloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212798
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212577
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140911
[2-(4-cyanoanilino)-2-oxoethyl] propanoate
CID 7851425
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7213043

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (CID 7212983) is [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate is Cc1ccc(C)c(C(=O)CCC(=O)OCC(=O)Nc2ccc(C#N)cc2)c1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The InChIKey is JSLXFZXMMDYYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-14-3-4-15(2)18(11-14)19(24)9-10-21(26)27-13-20(25)23-17-7-5-16(12-22)6-8-17/h3-8,11H,9-10,13H2,1-2H3,(H,23,25).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate has a molecular weight of 364.40 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 7212983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).