3-(4-methylphenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione

C27H33N3O3 — CID 110572573

IUPAC3-(4-methylphenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(c4cccc(C)c4)CC3)C(=O)N(CCOC(C)C)C2=O)cc1
InChIInChI=1S/C27H33N3O3/c1-19(2)33-17-16-30-26(31)24(22-10-8-20(3)9-11-22)25(27(30)32)29-14-12-28(13-15-29)23-7-5-6-21(4)18-23/h5-11,18-19H,12-17H2,1-4H3
InChIKeySSTKSLAZBOTMSV-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.63
Rot. Bonds7

About 3-(4-methylphenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione

3-(4-methylphenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (PubChem CID 110572573) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
PubChem CID110572573
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name3-(4-methylphenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(c4cccc(C)c4)CC3)C(=O)N(CCOC(C)C)C2=O)cc1
InChIInChI=1S/C27H33N3O3/c1-19(2)33-17-16-30-26(31)24(22-10-8-20(3)9-11-22)25(27(30)32)29-14-12-28(13-15-29)23-7-5-6-21(4)18-23/h5-11,18-19H,12-17H2,1-4H3
InChIKeySSTKSLAZBOTMSV-UHFFFAOYSA-N
XLogP3.63
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-1-(2-propan-2-yloxyethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110572565
3-(3,4-dimethylphenyl)-1-(2-methoxyethyl)-4-[4-(3-methylphenyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110548985
N-[4-[4-[4-(3-methylphenyl)piperazin-1-yl]-2,5-dioxo-1-propylpyrrol-3-yl]phenyl]acetamide
CID 110562622
3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110541463
3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576819
3-phenyl-1-(2-propan-2-yloxyethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559568
3-(4-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-propan-2-ylpyrrole-2,5-dione
CID 110544525
1-(3-methylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574057
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110572583
3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110546725
3-(4-benzylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110559557
1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110572943

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-methylphenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (CID 110572573) is 3-(4-methylphenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methylphenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-methylphenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCN(c4cccc(C)c4)CC3)C(=O)N(CCOC(C)C)C2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The InChIKey is SSTKSLAZBOTMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-19(2)33-17-16-30-26(31)24(22-10-8-20(3)9-11-22)25(27(30)32)29-14-12-28(13-15-29)23-7-5-6-21(4)18-23/h5-11,18-19H,12-17H2,1-4H3.
What are the key properties of 3-(4-methylphenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
3-(4-methylphenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione has a molecular weight of 447.58 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110572573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).