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

C23H26N4O5 — CID 2853519

IUPAC3-[4-(4-nitrophenyl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCOc1ccc(N2C(=O)CC(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1
InChIInChI=1S/C23H26N4O5/c1-2-15-32-20-9-7-18(8-10-20)26-22(28)16-21(23(26)29)25-13-11-24(12-14-25)17-3-5-19(6-4-17)27(30)31/h3-10,21H,2,11-16H2,1H3
InChIKeyZKZKZOIXSSYBMD-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.84
Rot. Bonds7

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

3-[4-(4-nitrophenyl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 2853519) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-[4-(4-nitrophenyl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(4-nitrophenyl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
PubChem CID2853519
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name3-[4-(4-nitrophenyl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCOc1ccc(N2C(=O)CC(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1
InChIInChI=1S/C23H26N4O5/c1-2-15-32-20-9-7-18(8-10-20)26-22(28)16-21(23(26)29)25-13-11-24(12-14-25)17-3-5-19(6-4-17)27(30)31/h3-10,21H,2,11-16H2,1H3
InChIKeyZKZKZOIXSSYBMD-UHFFFAOYSA-N
XLogP2.84
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.84
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

1-(2-Ethoxy-phenyl)-3-(hydroxy-phenyl-amino)-pyrrolidine-2,5-dione
CID 2856113
2,5-Pyrrolidinedione, 1-(4-methoxyphenyl)-3-(1-piperidinyl)-
CID 2732613
3-(N-hydroxyanilino)-1-(2-propoxyphenyl)pyrrolidine-2,5-dione
CID 2859218
3-[(4-Methoxyphenyl)amino]-1-(3-nitrophenyl)pyrrolidine-2,5-dione
CID 2972083
1-(4-Methoxyphenyl)-3-(morpholin-4-yl)pyrrolidine-2,5-dione
CID 2732615
3-[Benzyl(methyl)amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 2839652
Ethyl 1-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate
CID 2858493
1-{4-[4-(2-Methoxyphenyl)piperazin-1-yl]-3-nitrophenyl}pyrrolidine-2,5-dione
CID 15995982
3-(Hydroxy(phenyl)amino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 662133
1-(4-Butoxyphenyl)-3-(hydroxy(phenyl)amino)pyrrolidine-2,5-dione
CID 662136
4-[3-(4-Morpholinyl)-2,5-dioxo-1-pyrrolidinyl]phenyl acetate
CID 2827739
1-(2-Methoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2833545

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-nitrophenyl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(4-nitrophenyl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione (CID 2853519) is 3-[4-(4-nitrophenyl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(4-nitrophenyl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(4-nitrophenyl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione is CCCOc1ccc(N2C(=O)CC(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1.
What is the InChIKey of 3-[4-(4-nitrophenyl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is ZKZKZOIXSSYBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-2-15-32-20-9-7-18(8-10-20)26-22(28)16-21(23(26)29)25-13-11-24(12-14-25)17-3-5-19(6-4-17)27(30)31/h3-10,21H,2,11-16H2,1H3.
What are the key properties of 3-[4-(4-nitrophenyl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
3-[4-(4-nitrophenyl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 438.48 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-nitrophenyl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2853519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).