[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate

C21H21ClN2O4 — CID 8728852

IUPAC[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1cccc(N2CCCC2=O)c1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O4/c22-17-8-6-15(7-9-17)10-11-23-19(25)14-28-21(27)16-3-1-4-18(13-16)24-12-2-5-20(24)26/h1,3-4,6-9,13H,2,5,10-12,14H2,(H,23,25)
InChIKeyYGFUBWCDNPTOOJ-UHFFFAOYSA-N
MW400.86 g/mol
LogP2.98
Rot. Bonds7

About [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8728852) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8728852
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1cccc(N2CCCC2=O)c1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O4/c22-17-8-6-15(7-9-17)10-11-23-19(25)14-28-21(27)16-3-1-4-18(13-16)24-12-2-5-20(24)26/h1,3-4,6-9,13H,2,5,10-12,14H2,(H,23,25)
InChIKeyYGFUBWCDNPTOOJ-UHFFFAOYSA-N
XLogP2.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8726499
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727239
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728487
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729151
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727172
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728166
1-[2-(4-chlorophenyl)ethyl]-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiourea
CID 9153806
N-[2-(4-aminophenyl)ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 119548405
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728842
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8581429
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729317
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8726467

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate (CID 8728852) is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate is O=C(COC(=O)c1cccc(N2CCCC2=O)c1)NCCc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is YGFUBWCDNPTOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c22-17-8-6-15(7-9-17)10-11-23-19(25)14-28-21(27)16-3-1-4-18(13-16)24-12-2-5-20(24)26/h1,3-4,6-9,13H,2,5,10-12,14H2,(H,23,25).
What are the key properties of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 400.86 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8728852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).