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

C21H21ClN2O4 — CID 7888034

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C21H21ClN2O4/c1-14-17(22)4-2-5-18(14)23-19(25)13-28-21(27)16-9-7-15(8-10-16)12-24-11-3-6-20(24)26/h2,4-5,7-10H,3,6,11-13H2,1H3,(H,23,25)
InChIKeyHSCZJFGMKABOPX-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.57
Rot. Bonds6

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

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 7888034) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID7888034
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C21H21ClN2O4/c1-14-17(22)4-2-5-18(14)23-19(25)13-28-21(27)16-9-7-15(8-10-16)12-24-11-3-6-20(24)26/h2,4-5,7-10H,3,6,11-13H2,1H3,(H,23,25)
InChIKeyHSCZJFGMKABOPX-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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (CID 7888034) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is HSCZJFGMKABOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-14-17(22)4-2-5-18(14)23-19(25)13-28-21(27)16-9-7-15(8-10-16)12-24-11-3-6-20(24)26/h2,4-5,7-10H,3,6,11-13H2,1H3,(H,23,25).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
[2-(3-chloro-2-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-2-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 7888034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).