3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione

C26H31N3O3 — CID 110580064

IUPAC3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3ccccc3OC(C)C)C2=O)c(C)c1
InChIInChI=1S/C26H31N3O3/c1-17(2)32-22-9-7-6-8-21(22)29-25(30)23(20-11-10-18(3)16-19(20)4)24(26(29)31)28-14-12-27(5)13-15-28/h6-11,16-17H,12-15H2,1-5H3
InChIKeyHIRNXRZTRZFBCB-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.62
Rot. Bonds5

About 3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione

3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110580064) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110580064
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3ccccc3OC(C)C)C2=O)c(C)c1
InChIInChI=1S/C26H31N3O3/c1-17(2)32-22-9-7-6-8-21(22)29-25(30)23(20-11-10-18(3)16-19(20)4)24(26(29)31)28-14-12-27(5)13-15-28/h6-11,16-17H,12-15H2,1-5H3
InChIKeyHIRNXRZTRZFBCB-UHFFFAOYSA-N
XLogP3.62
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.62
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-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110580068
3-(2,4-dimethylphenyl)-1-(2-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110579487
1,3-bis(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580300
3-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110579398
3-(2,4-dimethylphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580127
3-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110579408
1-(3,5-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110577843
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
CID 110579403
3-(2,4-dimethylphenyl)-1-(2-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580391
1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578215
3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578881
3-(2,4-dimethylphenyl)-1-naphthalen-1-yl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110580030

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110580064) is 3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3ccccc3OC(C)C)C2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is HIRNXRZTRZFBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-17(2)32-22-9-7-6-8-21(22)29-25(30)23(20-11-10-18(3)16-19(20)4)24(26(29)31)28-14-12-27(5)13-15-28/h6-11,16-17H,12-15H2,1-5H3.
What are the key properties of 3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 433.55 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110580064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).