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

C26H31N3O2 — CID 110559937

IUPAC3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
SMILESCc1cccc(N2CCN(C3=C(c4ccccc4)C(=O)N(CC(C)C)C3=O)CC2)c1C
InChIInChI=1S/C26H31N3O2/c1-18(2)17-29-25(30)23(21-10-6-5-7-11-21)24(26(29)31)28-15-13-27(14-16-28)22-12-8-9-19(3)20(22)4/h5-12,18H,13-17H2,1-4H3
InChIKeyNDDMAVSHPPHTMX-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.86
Rot. Bonds5

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

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110559937) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
PubChem CID110559937
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
SMILESCc1cccc(N2CCN(C3=C(c4ccccc4)C(=O)N(CC(C)C)C3=O)CC2)c1C
InChIInChI=1S/C26H31N3O2/c1-18(2)17-29-25(30)23(21-10-6-5-7-11-21)24(26(29)31)28-15-13-27(14-16-28)22-12-8-9-19(3)20(22)4/h5-12,18H,13-17H2,1-4H3
InChIKeyNDDMAVSHPPHTMX-UHFFFAOYSA-N
XLogP3.86
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.86
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-(3,4-dimethylphenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110549310
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]-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-(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-(3,5-dimethylpiperidin-1-yl)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
CID 110559926
3-(4-methylphenyl)-1-(2-methylpropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110572908
1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573815
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552921
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione
CID 22550381
1-(2,3-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-piperidin-1-ylpyrrole-2,5-dione
CID 110551744

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione (CID 110559937) is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione is Cc1cccc(N2CCN(C3=C(c4ccccc4)C(=O)N(CC(C)C)C3=O)CC2)c1C.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is NDDMAVSHPPHTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-18(2)17-29-25(30)23(21-10-6-5-7-11-21)24(26(29)31)28-15-13-27(14-16-28)22-12-8-9-19(3)20(22)4/h5-12,18H,13-17H2,1-4H3.
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione?
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 417.55 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110559937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).