[2-(2-cyanoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

C21H20N2O4 — CID 9128199

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccccc2C#N)cc1C
InChIInChI=1S/C21H20N2O4/c1-14-7-8-16(11-15(14)2)19(24)9-10-21(26)27-13-20(25)23-18-6-4-3-5-17(18)12-22/h3-8,11H,9-10,13H2,1-2H3,(H,23,25)
InChIKeyXPBXDQLFWHKOGE-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.32
Rot. Bonds7

About [2-(2-cyanoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

[2-(2-cyanoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (PubChem CID 9128199) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
PubChem CID9128199
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccccc2C#N)cc1C
InChIInChI=1S/C21H20N2O4/c1-14-7-8-16(11-15(14)2)19(24)9-10-21(26)27-13-20(25)23-18-6-4-3-5-17(18)12-22/h3-8,11H,9-10,13H2,1-2H3,(H,23,25)
InChIKeyXPBXDQLFWHKOGE-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

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Related Compounds

[2-(2-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 46611519
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128165
[2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 46611431
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564011
ethyl 3-(2-cyanoanilino)-3-oxopropanoate
CID 14663489
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128245
[2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196431
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate
CID 2066871
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 23826491
[2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266075
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885309
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829250

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (CID 9128199) is [2-(2-cyanoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccccc2C#N)cc1C.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The InChIKey is XPBXDQLFWHKOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-14-7-8-16(11-15(14)2)19(24)9-10-21(26)27-13-20(25)23-18-6-4-3-5-17(18)12-22/h3-8,11H,9-10,13H2,1-2H3,(H,23,25).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
[2-(2-cyanoanilino)-2-oxoethyl] 4-(3,4-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-(2-cyanoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 9128199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).