1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione

C22H24N4O5 — CID 2833561

IUPAC1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)CC(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1
InChIInChI=1S/C22H24N4O5/c1-2-31-19-9-7-17(8-10-19)25-21(27)15-20(22(25)28)24-13-11-23(12-14-24)16-3-5-18(6-4-16)26(29)30/h3-10,20H,2,11-15H2,1H3
InChIKeyWGDVSPVOMOHVNG-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.45
Rot. Bonds6

About 1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione

1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 2833561) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID2833561
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)CC(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1
InChIInChI=1S/C22H24N4O5/c1-2-31-19-9-7-17(8-10-19)25-21(27)15-20(22(25)28)24-13-11-23(12-14-24)16-3-5-18(6-4-16)26(29)30/h3-10,20H,2,11-15H2,1H3
InChIKeyWGDVSPVOMOHVNG-UHFFFAOYSA-N
XLogP2.45
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7060216
(3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 702410
3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 3139879
(3S)-1-(3,5-dichlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7083208
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 2896881
(3S)-1-(4-ethoxyphenyl)-3-(4-hydroxypiperidin-1-yl)pyrrolidine-2,5-dione
CID 755238
1-(4-butoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869051
1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2869099
(3R)-1-(4-nitrophenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 7310610
1-(4-ethoxyphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2840525
(3R)-3-[4-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7986469
3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 2850961

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione (CID 2833561) is 1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione is CCOc1ccc(N2C(=O)CC(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is WGDVSPVOMOHVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-2-31-19-9-7-17(8-10-19)25-21(27)15-20(22(25)28)24-13-11-23(12-14-24)16-3-5-18(6-4-16)26(29)30/h3-10,20H,2,11-15H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 424.46 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2833561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).