[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate

C20H16ClN3O4 — CID 9132614

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2ccccc2N2CCCC2=O)cc1Cl
InChIInChI=1S/C20H16ClN3O4/c21-16-10-14(8-7-13(16)11-22)23-18(25)12-28-20(27)15-4-1-2-5-17(15)24-9-3-6-19(24)26/h1-2,4-5,7-8,10H,3,6,9,12H2,(H,23,25)
InChIKeyLJLNRINAJCJDCG-UHFFFAOYSA-N
MW397.82 g/mol
LogP3.13
Rot. Bonds5

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 9132614) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID9132614
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2ccccc2N2CCCC2=O)cc1Cl
InChIInChI=1S/C20H16ClN3O4/c21-16-10-14(8-7-13(16)11-22)23-18(25)12-28-20(27)15-4-1-2-5-17(15)24-9-3-6-19(24)26/h1-2,4-5,7-8,10H,3,6,9,12H2,(H,23,25)
InChIKeyLJLNRINAJCJDCG-UHFFFAOYSA-N
XLogP3.13
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131092
[2-(4-methylanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131156
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133179
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131387
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131031
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131651
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131732
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724580
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927109
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133426
phenacyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131445
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8020366

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate (CID 9132614) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate is N#Cc1ccc(NC(=O)COC(=O)c2ccccc2N2CCCC2=O)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is LJLNRINAJCJDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c21-16-10-14(8-7-13(16)11-22)23-18(25)12-28-20(27)15-4-1-2-5-17(15)24-9-3-6-19(24)26/h1-2,4-5,7-8,10H,3,6,9,12H2,(H,23,25).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 397.82 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 9132614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).