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

C21H22N2O4 — CID 9118247

IUPAC[2-(N-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCN(C(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-22(18-6-3-2-4-7-18)20(25)15-27-21(26)17-11-9-16(10-12-17)14-23-13-5-8-19(23)24/h2-4,6-7,9-12H,5,8,13-15H2,1H3
InChIKeyZWRGFKNOYNCXHR-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.63
Rot. Bonds6

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

[2-(N-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 9118247) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID9118247
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCN(C(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-22(18-6-3-2-4-7-18)20(25)15-27-21(26)17-11-9-16(10-12-17)14-23-13-5-8-19(23)24/h2-4,6-7,9-12H,5,8,13-15H2,1H3
InChIKeyZWRGFKNOYNCXHR-UHFFFAOYSA-N
XLogP2.63
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (CID 9118247) is [2-(N-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is CN(C(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is ZWRGFKNOYNCXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-22(18-6-3-2-4-7-18)20(25)15-27-21(26)17-11-9-16(10-12-17)14-23-13-5-8-19(23)24/h2-4,6-7,9-12H,5,8,13-15H2,1H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
[2-(N-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 366.42 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 9118247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).