3-(4-ethylpiperazin-1-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C26H31N3O4 — CID 110575861

IUPAC3-(4-ethylpiperazin-1-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(OC(C)C)cc3)C(=O)N(c3ccc(OC)cc3)C2=O)CC1
InChIInChI=1S/C26H31N3O4/c1-5-27-14-16-28(17-15-27)24-23(19-6-10-22(11-7-19)33-18(2)3)25(30)29(26(24)31)20-8-12-21(32-4)13-9-20/h6-13,18H,5,14-17H2,1-4H3
InChIKeyJTMNSAYAPYGSNJ-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.40
Rot. Bonds7

About 3-(4-ethylpiperazin-1-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

3-(4-ethylpiperazin-1-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110575861) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110575861
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name3-(4-ethylpiperazin-1-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(OC(C)C)cc3)C(=O)N(c3ccc(OC)cc3)C2=O)CC1
InChIInChI=1S/C26H31N3O4/c1-5-27-14-16-28(17-15-27)24-23(19-6-10-22(11-7-19)33-18(2)3)25(30)29(26(24)31)20-8-12-21(32-4)13-9-20/h6-13,18H,5,14-17H2,1-4H3
InChIKeyJTMNSAYAPYGSNJ-UHFFFAOYSA-N
XLogP3.40
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561352
3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110557862
3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110567310
1-(3,4-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557336
3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110557674
3-(4-ethylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione
CID 110575163
3-(4-ethylpiperazin-1-yl)-1-(2-methylpropyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575514
3-(2,6-dimethylmorpholin-4-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575860
3-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551664
1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544987
1-ethyl-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556315
3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110557217

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110575861) is 3-(4-ethylpiperazin-1-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccc(OC(C)C)cc3)C(=O)N(c3ccc(OC)cc3)C2=O)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is JTMNSAYAPYGSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-5-27-14-16-28(17-15-27)24-23(19-6-10-22(11-7-19)33-18(2)3)25(30)29(26(24)31)20-8-12-21(32-4)13-9-20/h6-13,18H,5,14-17H2,1-4H3.
What are the key properties of 3-(4-ethylpiperazin-1-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
3-(4-ethylpiperazin-1-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 449.55 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110575861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).