1-(3,4-diethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione

C26H31N3O4 — CID 110561733

IUPAC1-(3,4-diethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(c3ccccc3)=C(N3CCN(CC)CC3)C2=O)cc1OCC
InChIInChI=1S/C26H31N3O4/c1-4-27-14-16-28(17-15-27)24-23(19-10-8-7-9-11-19)25(30)29(26(24)31)20-12-13-21(32-5-2)22(18-20)33-6-3/h7-13,18H,4-6,14-17H2,1-3H3
InChIKeyNVBMLAOUHGNAJB-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.41
Rot. Bonds8

About 1-(3,4-diethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione

1-(3,4-diethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione (PubChem CID 110561733) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
PubChem CID110561733
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name1-(3,4-diethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(c3ccccc3)=C(N3CCN(CC)CC3)C2=O)cc1OCC
InChIInChI=1S/C26H31N3O4/c1-4-27-14-16-28(17-15-27)24-23(19-10-8-7-9-11-19)25(30)29(26(24)31)20-12-13-21(32-5-2)22(18-20)33-6-3/h7-13,18H,4-6,14-17H2,1-3H3
InChIKeyNVBMLAOUHGNAJB-UHFFFAOYSA-N
XLogP3.41
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.41
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

1-(3,4-diethoxyphenyl)-3-phenyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110561726
3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110558664
3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561352
3-(4-ethylpiperazin-1-yl)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110558379
1-(3-ethoxyphenyl)-3-phenyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110558487
1-(3,4-diethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110545716
1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544987
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione
CID 110570804
1-(3-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565254
1-(3,4-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557336
3-(4-chlorophenyl)-1-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570592
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110564903

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-(3,4-diethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione (CID 110561733) is 1-(3,4-diethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione is CCOc1ccc(N2C(=O)C(c3ccccc3)=C(N3CCN(CC)CC3)C2=O)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione?
The InChIKey is NVBMLAOUHGNAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-4-27-14-16-28(17-15-27)24-23(19-10-8-7-9-11-19)25(30)29(26(24)31)20-12-13-21(32-5-2)22(18-20)33-6-3/h7-13,18H,4-6,14-17H2,1-3H3.
What are the key properties of 1-(3,4-diethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione?
1-(3,4-diethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione has a molecular weight of 449.55 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110561733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).