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

C26H30N2O3 — CID 110571638

IUPAC3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(c3ccc(C)cc3)=C(N3CC(C)CC(C)C3)C2=O)c1
InChIInChI=1S/C26H30N2O3/c1-5-31-22-8-6-7-21(14-22)28-25(29)23(20-11-9-17(2)10-12-20)24(26(28)30)27-15-18(3)13-19(4)16-27/h6-12,14,18-19H,5,13,15-16H2,1-4H3
InChIKeyHTPUBUZBOQJRQZ-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.66
Rot. Bonds5

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

3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110571638) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110571638
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(c3ccc(C)cc3)=C(N3CC(C)CC(C)C3)C2=O)c1
InChIInChI=1S/C26H30N2O3/c1-5-31-22-8-6-7-21(14-22)28-25(29)23(20-11-9-17(2)10-12-20)24(26(28)30)27-15-18(3)13-19(4)16-27/h6-12,14,18-19H,5,13,15-16H2,1-4H3
InChIKeyHTPUBUZBOQJRQZ-UHFFFAOYSA-N
XLogP4.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.66
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-phenylpyrrole-2,5-dione
CID 110558486
3-(3,5-dimethylpiperidin-1-yl)-4-(4-methoxyphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110555605
3-(3,5-dimethylpiperidin-1-yl)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574305
1-(3,4-difluorophenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110548061
1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110547933
3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576038
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-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551828
3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110546079
3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542421
1-(3-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571660
1-(3-ethoxyphenyl)-3-phenyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110558487

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110571638) is 3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione is CCOc1cccc(N2C(=O)C(c3ccc(C)cc3)=C(N3CC(C)CC(C)C3)C2=O)c1.
What is the InChIKey of 3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is HTPUBUZBOQJRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-5-31-22-8-6-7-21(14-22)28-25(29)23(20-11-9-17(2)10-12-20)24(26(28)30)27-15-18(3)13-19(4)16-27/h6-12,14,18-19H,5,13,15-16H2,1-4H3.
What are the key properties of 3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 418.54 g/mol, XLogP of 4.66, 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-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110571638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).