3-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione

C24H24N4O4 — CID 110541779

IUPAC3-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C24H24N4O4/c1-2-12-27-23(29)21(19-8-10-20(11-9-19)28(31)32)22(24(27)30)26-15-13-25(14-16-26)17-18-6-4-3-5-7-18/h2-11H,1,12-17H2
InChIKeyJXCJKAZPLCOBFW-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.68
Rot. Bonds7

About 3-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione

3-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione (PubChem CID 110541779) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione
PubChem CID110541779
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name3-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C24H24N4O4/c1-2-12-27-23(29)21(19-8-10-20(11-9-19)28(31)32)22(24(27)30)26-15-13-25(14-16-26)17-18-6-4-3-5-7-18/h2-11H,1,12-17H2
InChIKeyJXCJKAZPLCOBFW-UHFFFAOYSA-N
XLogP2.68
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541206
1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541203
1-[(2-fluorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541684
1-benzyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559262
3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541866
1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559270
3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110569881
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110541463
N-[4-[4-(4-ethylpiperazin-1-yl)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide
CID 110563035
3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541886
3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110541318

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione (CID 110541779) is 3-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione is C=CCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCN(Cc3ccccc3)CC2)C1=O.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione?
The InChIKey is JXCJKAZPLCOBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-2-12-27-23(29)21(19-8-10-20(11-9-19)28(31)32)22(24(27)30)26-15-13-25(14-16-26)17-18-6-4-3-5-7-18/h2-11H,1,12-17H2.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione?
3-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione has a molecular weight of 432.48 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione is sourced from PubChem (CID 110541779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).