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

C21H26N2O4 — CID 8727239

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1cccc(N2CCCC2=O)c1)NCCC1=CCCCC1
InChIInChI=1S/C21H26N2O4/c24-19(22-12-11-16-6-2-1-3-7-16)15-27-21(26)17-8-4-9-18(14-17)23-13-5-10-20(23)25/h4,6,8-9,14H,1-3,5,7,10-13,15H2,(H,22,24)
InChIKeyKZLOAOGYVDCTOM-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.98
Rot. Bonds7

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

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8727239) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8727239
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1cccc(N2CCCC2=O)c1)NCCC1=CCCCC1
InChIInChI=1S/C21H26N2O4/c24-19(22-12-11-16-6-2-1-3-7-16)15-27-21(26)17-8-4-9-18(14-17)23-13-5-10-20(23)25/h4,6,8-9,14H,1-3,5,7,10-13,15H2,(H,22,24)
InChIKeyKZLOAOGYVDCTOM-UHFFFAOYSA-N
XLogP2.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728852
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8726499
[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-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728842
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543096
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729317
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727903
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727203
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728202

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate (CID 8727239) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate is O=C(COC(=O)c1cccc(N2CCCC2=O)c1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is KZLOAOGYVDCTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-19(22-12-11-16-6-2-1-3-7-16)15-27-21(26)17-8-4-9-18(14-17)23-13-5-10-20(23)25/h4,6,8-9,14H,1-3,5,7,10-13,15H2,(H,22,24).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 370.45 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-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8727239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).