ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

C24H28N2O6 — CID 2877689

IUPACethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(C)CCc3ccc(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C24H28N2O6/c1-5-32-24(29)17-7-9-18(10-8-17)26-22(27)15-19(23(26)28)25(2)13-12-16-6-11-20(30-3)21(14-16)31-4/h6-11,14,19H,5,12-13,15H2,1-4H3
InChIKeyIRBACUXAMQGEEZ-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.69
Rot. Bonds9

About ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 2877689) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID2877689
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Nameethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(C)CCc3ccc(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C24H28N2O6/c1-5-32-24(29)17-7-9-18(10-8-17)26-22(27)15-19(23(26)28)25(2)13-12-16-6-11-20(30-3)21(14-16)31-4/h6-11,14,19H,5,12-13,15H2,1-4H3
InChIKeyIRBACUXAMQGEEZ-UHFFFAOYSA-N
XLogP2.69
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ecabapide
CID 65885
3-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-1-phenylpyrrolidine-2,5-dione
CID 3679102
Methyl 3-(5-amino-1,3-dioxoisoindolin-2-yl)-3-(3,4-dimethoxyphenyl)propanoate
CID 461666
2-ethoxyethyl 4-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benzoate
CID 1553954
Ethyl 4-[4-(2-amino-2-oxoethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 2936792
ethyl 4-[3-{[4-(ethoxycarbonyl)phenyl]amino}-5-(3-ethoxy-4-hydroxyphenyl)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl]benzoate
CID 4593297
ethyl 4-(3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate
CID 660066
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]propanamide
CID 660763
Ethyl 4-[[1-(3,4-dimethoxybenzoyl)piperidine-4-carbonyl]amino]benzoate
CID 1072833
1-[4-[4-[(3-Ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]ethanone
CID 1379092
Ethyl 4-{[{[2-(4-methoxyphenyl)ethyl]amino}(oxo)acetyl]amino}benzoate
CID 2213524
Methyl 2-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]acetyl]amino]benzoate
CID 2335846

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 2877689) is ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(C)CCc3ccc(OC)c(OC)c3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is IRBACUXAMQGEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-5-32-24(29)17-7-9-18(10-8-17)26-22(27)15-19(23(26)28)25(2)13-12-16-6-11-20(30-3)21(14-16)31-4/h6-11,14,19H,5,12-13,15H2,1-4H3.
What are the key properties of ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 440.50 g/mol, XLogP of 2.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 2877689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).