1-(2,4-dimethylphenyl)-3-phenyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione

C28H27N3O2 — CID 110561821

IUPAC1-(2,4-dimethylphenyl)-3-phenyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3ccccc3)=C(N3CCN(c4ccccc4)CC3)C2=O)c(C)c1
InChIInChI=1S/C28H27N3O2/c1-20-13-14-24(21(2)19-20)31-27(32)25(22-9-5-3-6-10-22)26(28(31)33)30-17-15-29(16-18-30)23-11-7-4-8-12-23/h3-14,19H,15-18H2,1-2H3
InChIKeyNJDACFYYONYFRP-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.41
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-3-phenyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione

1-(2,4-dimethylphenyl)-3-phenyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110561821) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-phenyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-phenyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110561821
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name1-(2,4-dimethylphenyl)-3-phenyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3ccccc3)=C(N3CCN(c4ccccc4)CC3)C2=O)c(C)c1
InChIInChI=1S/C28H27N3O2/c1-20-13-14-24(21(2)19-20)31-27(32)25(22-9-5-3-6-10-22)26(28(31)33)30-17-15-29(16-18-30)23-11-7-4-8-12-23/h3-14,19H,15-18H2,1-2H3
InChIKeyNJDACFYYONYFRP-UHFFFAOYSA-N
XLogP4.41
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545764
1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573815
3-(4-benzylpiperidin-1-yl)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561813
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545763
1-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione
CID 110595982
3-(4-chlorophenyl)-1-(3-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570917
1,3-bis(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580300
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110560936
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,4-diphenylpyrrole-2,5-dione
CID 110561095
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561546
3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110571230
3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561263

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-phenyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-phenyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione (CID 110561821) is 1-(2,4-dimethylphenyl)-3-phenyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-phenyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-phenyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione is Cc1ccc(N2C(=O)C(c3ccccc3)=C(N3CCN(c4ccccc4)CC3)C2=O)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-phenyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is NJDACFYYONYFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-20-13-14-24(21(2)19-20)31-27(32)25(22-9-5-3-6-10-22)26(28(31)33)30-17-15-29(16-18-30)23-11-7-4-8-12-23/h3-14,19H,15-18H2,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-3-phenyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
1-(2,4-dimethylphenyl)-3-phenyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 437.54 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-phenyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110561821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).