3-(3,4-dimethylphenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)pyrrole-2,5-dione

C28H35N3O2 — CID 110549310

IUPAC3-(3,4-dimethylphenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(c4cccc(C)c4C)CC3)C(=O)N(CC(C)C)C2=O)cc1C
InChIInChI=1S/C28H35N3O2/c1-18(2)17-31-27(32)25(23-11-10-19(3)21(5)16-23)26(28(31)33)30-14-12-29(13-15-30)24-9-7-8-20(4)22(24)6/h7-11,16,18H,12-15,17H2,1-6H3
InChIKeyQBFXOIDXYWOMOE-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.48
Rot. Bonds5

About 3-(3,4-dimethylphenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)pyrrole-2,5-dione

3-(3,4-dimethylphenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)pyrrole-2,5-dione (PubChem CID 110549310) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)pyrrole-2,5-dione
PubChem CID110549310
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name3-(3,4-dimethylphenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(c4cccc(C)c4C)CC3)C(=O)N(CC(C)C)C2=O)cc1C
InChIInChI=1S/C28H35N3O2/c1-18(2)17-31-27(32)25(23-11-10-19(3)21(5)16-23)26(28(31)33)30-14-12-29(13-15-30)24-9-7-8-20(4)22(24)6/h7-11,16,18H,12-15,17H2,1-6H3
InChIKeyQBFXOIDXYWOMOE-UHFFFAOYSA-N
XLogP4.48
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.48
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

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
CID 110559937
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553448
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione
CID 110546623
3-(4-methylphenyl)-1-(2-methylpropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110572897
3-(4-methylphenyl)-1-(2-methylpropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110572908
3-(3,4-dimethylphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methylpyrrole-2,5-dione
CID 110548940
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-(3,4-dimethylphenyl)-1-(2-methoxyethyl)-4-[4-(3-methylphenyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110548985
1-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110548492
3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione
CID 110548777
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552921

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)pyrrole-2,5-dione (CID 110549310) is 3-(3,4-dimethylphenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCN(c4cccc(C)c4C)CC3)C(=O)N(CC(C)C)C2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)pyrrole-2,5-dione?
The InChIKey is QBFXOIDXYWOMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-18(2)17-31-27(32)25(23-11-10-19(3)21(5)16-23)26(28(31)33)30-14-12-29(13-15-30)24-9-7-8-20(4)22(24)6/h7-11,16,18H,12-15,17H2,1-6H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)pyrrole-2,5-dione has a molecular weight of 445.61 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110549310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).