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

C28H35N3O2 — CID 110578980

IUPAC3-(2,4-dimethylphenyl)-1-hexyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C28H35N3O2/c1-4-5-6-10-15-31-27(32)25(24-14-13-21(2)20-22(24)3)26(28(31)33)30-18-16-29(17-19-30)23-11-8-7-9-12-23/h7-9,11-14,20H,4-6,10,15-19H2,1-3H3
InChIKeyYIWUIHBCIVIRSL-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.79
Rot. Bonds8

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

3-(2,4-dimethylphenyl)-1-hexyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110578980) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-hexyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-hexyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110578980
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name3-(2,4-dimethylphenyl)-1-hexyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C28H35N3O2/c1-4-5-6-10-15-31-27(32)25(24-14-13-21(2)20-22(24)3)26(28(31)33)30-18-16-29(17-19-30)23-11-8-7-9-12-23/h7-9,11-14,20H,4-6,10,15-19H2,1-3H3
InChIKeyYIWUIHBCIVIRSL-UHFFFAOYSA-N
XLogP4.79
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110572943
3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione
CID 110578418
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione
CID 110578488
1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578445
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-hexylpyrrole-2,5-dione
CID 110578990
1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110578468
3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110579098
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110579159
1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110572931
3-(2,4-dimethylphenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-prop-2-enylpyrrole-2,5-dione
CID 110579034
3-(2,4-dimethylphenyl)-1-(3-methoxypropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578790
3-(2-methoxyphenyl)-1-octyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566520

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-hexyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-hexyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione (CID 110578980) is 3-(2,4-dimethylphenyl)-1-hexyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-hexyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-hexyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione is CCCCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CCN(c3ccccc3)CC2)C1=O.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-hexyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is YIWUIHBCIVIRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-4-5-6-10-15-31-27(32)25(24-14-13-21(2)20-22(24)3)26(28(31)33)30-18-16-29(17-19-30)23-11-8-7-9-12-23/h7-9,11-14,20H,4-6,10,15-19H2,1-3H3.
What are the key properties of 3-(2,4-dimethylphenyl)-1-hexyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-1-hexyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 445.61 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-hexyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110578980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).