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

C21H21ClN2O5 — CID 8581429

IUPAC[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2CCCC2=O)cc1)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O5/c22-16-5-9-18(10-6-16)28-13-11-23-19(25)14-29-21(27)15-3-7-17(8-4-15)24-12-1-2-20(24)26/h3-10H,1-2,11-14H2,(H,23,25)
InChIKeyZNUAXFFUFQDCCP-UHFFFAOYSA-N
MW416.86 g/mol
LogP2.82
Rot. Bonds8

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

[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8581429) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8581429
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2CCCC2=O)cc1)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O5/c22-16-5-9-18(10-6-16)28-13-11-23-19(25)14-29-21(27)15-3-7-17(8-4-15)24-12-1-2-20(24)26/h3-10H,1-2,11-14H2,(H,23,25)
InChIKeyZNUAXFFUFQDCCP-UHFFFAOYSA-N
XLogP2.82
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenoxy)ethyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 26663251
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728487
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8581441
(E)-N-[2-(4-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26126122
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845463
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728852
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952856
4-chloro-N-[2-(4-chlorophenoxy)ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9297692
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8950995
N-[2-(3-chlorophenyl)ethyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 27838911
N-[2-(4-chlorophenoxy)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetamide
CID 18200509
(2-anilino-2-oxoethyl) 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404789

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (CID 8581429) is [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is O=C(COC(=O)c1ccc(N2CCCC2=O)cc1)NCCOc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is ZNUAXFFUFQDCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c22-16-5-9-18(10-6-16)28-13-11-23-19(25)14-29-21(27)15-3-7-17(8-4-15)24-12-1-2-20(24)26/h3-10H,1-2,11-14H2,(H,23,25).
What are the key properties of [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 416.86 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8581429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).