1-(4-tert-butylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

C26H31N3O2 — CID 110574028

IUPAC1-(4-tert-butylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc1
InChIInChI=1S/C26H31N3O2/c1-18-6-8-19(9-7-18)22-23(28-16-14-27(5)15-17-28)25(31)29(24(22)30)21-12-10-20(11-13-21)26(2,3)4/h6-13H,14-17H2,1-5H3
InChIKeyYQXRGEXZVKHFCI-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.82
Rot. Bonds3

About 1-(4-tert-butylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

1-(4-tert-butylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110574028) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110574028
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name1-(4-tert-butylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc1
InChIInChI=1S/C26H31N3O2/c1-18-6-8-19(9-7-18)22-23(28-16-14-27(5)15-17-28)25(31)29(24(22)30)21-12-10-20(11-13-21)26(2,3)4/h6-13H,14-17H2,1-5H3
InChIKeyYQXRGEXZVKHFCI-UHFFFAOYSA-N
XLogP3.82
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.82
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-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545285
1-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573947
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110557863
1-(4-tert-butylphenyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110570891
1-(3-methylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574057
1-(4-tert-butylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574026
3-(2,4-dimethylphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580127
3-(4-chlorophenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570639
3-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110569121
1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560737
3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568862
3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110571088

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110574028) is 1-(4-tert-butylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is YQXRGEXZVKHFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-18-6-8-19(9-7-18)22-23(28-16-14-27(5)15-17-28)25(31)29(24(22)30)21-12-10-20(11-13-21)26(2,3)4/h6-13H,14-17H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
1-(4-tert-butylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 417.55 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110574028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).