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

C21H21ClN2O4 — CID 8728166

IUPAC[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCN(Cc1ccc(Cl)cc1)C(=O)COC(=O)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C21H21ClN2O4/c1-23(13-15-7-9-17(22)10-8-15)20(26)14-28-21(27)16-4-2-5-18(12-16)24-11-3-6-19(24)25/h2,4-5,7-10,12H,3,6,11,13-14H2,1H3
InChIKeyDBUZAVXACUWOIY-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.28
Rot. Bonds6

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

[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8728166) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8728166
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCN(Cc1ccc(Cl)cc1)C(=O)COC(=O)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C21H21ClN2O4/c1-23(13-15-7-9-17(22)10-8-15)20(26)14-28-21(27)16-4-2-5-18(12-16)24-11-3-6-19(24)25/h2,4-5,7-10,12H,3,6,11,13-14H2,1H3
InChIKeyDBUZAVXACUWOIY-UHFFFAOYSA-N
XLogP3.28
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728852
N-[(4-ethylphenyl)methyl]-N-methyl-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 18097963
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727677
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 5-chloro-2-methoxybenzoate
CID 8738366
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727594
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307110
[2-(3-fluorophenyl)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8678174
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727172
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8726008
methyl 3-(2-oxopiperidin-1-yl)benzoate
CID 10681135
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8726499
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727378

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate (CID 8728166) is [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate is CN(Cc1ccc(Cl)cc1)C(=O)COC(=O)c1cccc(N2CCCC2=O)c1.
What is the InChIKey of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is DBUZAVXACUWOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-23(13-15-7-9-17(22)10-8-15)20(26)14-28-21(27)16-4-2-5-18(12-16)24-11-3-6-19(24)25/h2,4-5,7-10,12H,3,6,11,13-14H2,1H3.
What are the key properties of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 400.86 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8728166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).