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

C21H21ClN2O4 — CID 30811701

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(CN3CCCC3=O)cc2)cc1Cl
InChIInChI=1S/C21H21ClN2O4/c1-14-4-9-17(11-18(14)22)23-19(25)13-28-21(27)16-7-5-15(6-8-16)12-24-10-2-3-20(24)26/h4-9,11H,2-3,10,12-13H2,1H3,(H,23,25)
InChIKeyQEYPTEZUELVDJW-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.57
Rot. Bonds6

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

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 30811701) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID30811701
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(CN3CCCC3=O)cc2)cc1Cl
InChIInChI=1S/C21H21ClN2O4/c1-14-4-9-17(11-18(14)22)23-19(25)13-28-21(27)16-7-5-15(6-8-16)12-24-10-2-3-20(24)26/h4-9,11H,2-3,10,12-13H2,1H3,(H,23,25)
InChIKeyQEYPTEZUELVDJW-UHFFFAOYSA-N
XLogP3.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 18776364
[2-oxo-2-(propylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888225
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488916
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888043
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888059
[2-(2-fluoroanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7491309
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204692
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43029839
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888092
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 35774539
N-(4-methyl-3-sulfamoylphenyl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 27708025
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7644623

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (CID 30811701) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(CN3CCCC3=O)cc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is QEYPTEZUELVDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-14-4-9-17(11-18(14)22)23-19(25)13-28-21(27)16-7-5-15(6-8-16)12-24-10-2-3-20(24)26/h4-9,11H,2-3,10,12-13H2,1H3,(H,23,25).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 400.86 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 30811701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).