[2-(4-cyanoanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H21N3O4 — CID 4782002

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc(C#N)cc3)CC2=O)cc1
InChIInChI=1S/C22H21N3O4/c1-2-15-5-9-19(10-6-15)25-13-17(11-21(25)27)22(28)29-14-20(26)24-18-7-3-16(12-23)4-8-18/h3-10,17H,2,11,13-14H2,1H3,(H,24,26)
InChIKeyBTEZTHMTVARLTH-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.66
Rot. Bonds6

About [2-(4-cyanoanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-cyanoanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 4782002) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID4782002
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc(C#N)cc3)CC2=O)cc1
InChIInChI=1S/C22H21N3O4/c1-2-15-5-9-19(10-6-15)25-13-17(11-21(25)27)22(28)29-14-20(26)24-18-7-3-16(12-23)4-8-18/h3-10,17H,2,11,13-14H2,1H3,(H,24,26)
InChIKeyBTEZTHMTVARLTH-UHFFFAOYSA-N
XLogP2.66
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3606911
[2-(3-Nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5010689
5-Oxo-1-p-tolyl-pyrrolidine-3-carboxylic acid 3,3-dimethyl-2-oxo-butyl ester
CID 650701
2-[(2-Ethylphenyl)amino]-2-oxoethyl 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 3240934
[2-(2-Fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3648300
[2-(4-Acetylanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4782001
[2-(4-Chloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803318
[2-(2-Cyanoanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4205462
[2-(Cyclopropylamino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 16301876
[2-(4-Carbamoylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3930218
[2-(2-Fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3936920
[2-(2,6-Dimethylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 4271244

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 4782002) is [2-(4-cyanoanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc(C#N)cc3)CC2=O)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BTEZTHMTVARLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-2-15-5-9-19(10-6-15)25-13-17(11-21(25)27)22(28)29-14-20(26)24-18-7-3-16(12-23)4-8-18/h3-10,17H,2,11,13-14H2,1H3,(H,24,26).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-cyanoanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 2.66, 6 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] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 4782002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).