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

C25H29N3O3 — CID 110561352

IUPAC3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccccc3)C(=O)N(c3ccc(OC(C)C)cc3)C2=O)CC1
InChIInChI=1S/C25H29N3O3/c1-4-26-14-16-27(17-15-26)23-22(19-8-6-5-7-9-19)24(29)28(25(23)30)20-10-12-21(13-11-20)31-18(2)3/h5-13,18H,4,14-17H2,1-3H3
InChIKeyDFAPQFGIQUUJMC-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.40
Rot. Bonds6

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

3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110561352) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110561352
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccccc3)C(=O)N(c3ccc(OC(C)C)cc3)C2=O)CC1
InChIInChI=1S/C25H29N3O3/c1-4-26-14-16-27(17-15-26)23-22(19-8-6-5-7-9-19)24(29)28(25(23)30)20-10-12-21(13-11-20)31-18(2)3/h5-13,18H,4,14-17H2,1-3H3
InChIKeyDFAPQFGIQUUJMC-UHFFFAOYSA-N
XLogP3.40
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.40
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-ethylpiperazin-1-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575861
3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110567310
3-(4-ethylpiperazin-1-yl)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110558379
3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110558664
3-(4-methylpiperidin-1-yl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575970
3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110557862
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione
CID 110570804
3-(4-ethylpiperazin-1-yl)-1-(2-methylpropyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575514
3-(4-ethylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione
CID 110575163
1-(3,4-diethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110561733
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110561352) is 3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccccc3)C(=O)N(c3ccc(OC(C)C)cc3)C2=O)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is DFAPQFGIQUUJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-4-26-14-16-27(17-15-26)23-22(19-8-6-5-7-9-19)24(29)28(25(23)30)20-10-12-21(13-11-20)31-18(2)3/h5-13,18H,4,14-17H2,1-3H3.
What are the key properties of 3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 419.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110561352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).