3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione

C21H28N2O3 — CID 110576662

IUPAC3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCCCC3)C(=O)N(CCC)C2=O)cc1
InChIInChI=1S/C21H28N2O3/c1-3-12-23-20(24)18(16-8-10-17(11-9-16)26-15-4-2)19(21(23)25)22-13-6-5-7-14-22/h8-11H,3-7,12-15H2,1-2H3
InChIKeyZMWUNCPIKWCGDX-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.45
Rot. Bonds7

About 3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione

3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione (PubChem CID 110576662) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione
PubChem CID110576662
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCCCC3)C(=O)N(CCC)C2=O)cc1
InChIInChI=1S/C21H28N2O3/c1-3-12-23-20(24)18(16-8-10-17(11-9-16)26-15-4-2)19(21(23)25)22-13-6-5-7-14-22/h8-11H,3-7,12-15H2,1-2H3
InChIKeyZMWUNCPIKWCGDX-UHFFFAOYSA-N
XLogP3.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-4-piperidin-1-yl-1-propylpyrrole-2,5-dione
CID 110556267
1-(3-ethoxypropyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577134
1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576381
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110547102
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110547106
3-(4-ethoxyphenyl)-1-(3-methoxypropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546843
3-(4-fluorophenyl)-1-propyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110543715
3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576819
3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577182
1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577120
1-(4-methylphenyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577575
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110573189

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione (CID 110576662) is 3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione is CCCOc1ccc(C2=C(N3CCCCC3)C(=O)N(CCC)C2=O)cc1.
What is the InChIKey of 3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione?
The InChIKey is ZMWUNCPIKWCGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-3-12-23-20(24)18(16-8-10-17(11-9-16)26-15-4-2)19(21(23)25)22-13-6-5-7-14-22/h8-11H,3-7,12-15H2,1-2H3.
What are the key properties of 3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione?
3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione has a molecular weight of 356.47 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione is sourced from PubChem (CID 110576662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).