3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione

C25H28N2O3 — CID 110558486

IUPAC3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(c3ccccc3)=C(N3CC(C)CC(C)C3)C2=O)c1
InChIInChI=1S/C25H28N2O3/c1-4-30-21-12-8-11-20(14-21)27-24(28)22(19-9-6-5-7-10-19)23(25(27)29)26-15-17(2)13-18(3)16-26/h5-12,14,17-18H,4,13,15-16H2,1-3H3
InChIKeySIMANCDFYCLTBK-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.35
Rot. Bonds5

About 3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione

3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110558486) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
PubChem CID110558486
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(c3ccccc3)=C(N3CC(C)CC(C)C3)C2=O)c1
InChIInChI=1S/C25H28N2O3/c1-4-30-21-12-8-11-20(14-21)27-24(28)22(19-9-6-5-7-10-19)23(25(27)29)26-15-17(2)13-18(3)16-26/h5-12,14,17-18H,4,13,15-16H2,1-3H3
InChIKeySIMANCDFYCLTBK-UHFFFAOYSA-N
XLogP4.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.35
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-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571638
1-(3-ethoxyphenyl)-3-phenyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110558487
3-(3,5-dimethylpiperidin-1-yl)-4-(4-methoxyphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110555605
1-(3,4-difluorophenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110548061
3-(4-methylpiperidin-1-yl)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110558321
3-(3,5-dimethylpiperidin-1-yl)-1-(3-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577232
3-(3,5-dimethylpiperidin-1-yl)-1-[4-(2-methylpropoxy)phenyl]-4-phenylpyrrole-2,5-dione
CID 110561377
1-(3-chloro-4-methoxyphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560574
3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110546079
3-phenyl-4-piperidin-1-yl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110558320
3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576038
3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110547241

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione (CID 110558486) is 3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione is CCOc1cccc(N2C(=O)C(c3ccccc3)=C(N3CC(C)CC(C)C3)C2=O)c1.
What is the InChIKey of 3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is SIMANCDFYCLTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-4-30-21-12-8-11-20(14-21)27-24(28)22(19-9-6-5-7-10-19)23(25(27)29)26-15-17(2)13-18(3)16-26/h5-12,14,17-18H,4,13,15-16H2,1-3H3.
What are the key properties of 3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione?
3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 404.51 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110558486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).