3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione

C24H26N4O5 — CID 110541318

IUPAC3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCN(c3ccccc3OC)CC2)C1=O
InChIInChI=1S/C24H26N4O5/c1-3-12-27-23(29)21(17-8-10-18(11-9-17)28(31)32)22(24(27)30)26-15-13-25(14-16-26)19-6-4-5-7-20(19)33-2/h4-11H,3,12-16H2,1-2H3
InChIKeyAKUBVQFCIPVORT-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.92
Rot. Bonds7

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

3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione (PubChem CID 110541318) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
PubChem CID110541318
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCN(c3ccccc3OC)CC2)C1=O
InChIInChI=1S/C24H26N4O5/c1-3-12-27-23(29)21(17-8-10-18(11-9-17)28(31)32)22(24(27)30)26-15-13-25(14-16-26)19-6-4-5-7-20(19)33-2/h4-11H,3,12-16H2,1-2H3
InChIKeyAKUBVQFCIPVORT-UHFFFAOYSA-N
XLogP2.92
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-butyl-3-(4-methoxyphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110556246
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110541325
3-(4-ethoxyphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methylpyrrole-2,5-dione
CID 110546666
1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110541738
1-(3-methoxypropyl)-3-(4-nitrophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110541578
3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110541463
1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541739
1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540904
3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541866
3-(4-methoxyphenyl)-4-piperidin-1-yl-1-propylpyrrole-2,5-dione
CID 110556267
3-(4-methoxyphenyl)-1-propyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110556282
1-(2-ethoxyphenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542064

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione (CID 110541318) is 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione is CCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCN(c3ccccc3OC)CC2)C1=O.
What is the InChIKey of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione?
The InChIKey is AKUBVQFCIPVORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-3-12-27-23(29)21(17-8-10-18(11-9-17)28(31)32)22(24(27)30)26-15-13-25(14-16-26)19-6-4-5-7-20(19)33-2/h4-11H,3,12-16H2,1-2H3.
What are the key properties of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione?
3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione has a molecular weight of 450.50 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione is sourced from PubChem (CID 110541318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).