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

C27H32N2O3 — CID 110547933

IUPAC1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(c3ccc(C)cc3C)C2=O)cc1
InChIInChI=1S/C27H32N2O3/c1-6-32-22-10-8-21(9-11-22)24-25(28-15-18(3)13-19(4)16-28)27(31)29(26(24)30)23-12-7-17(2)14-20(23)5/h7-12,14,18-19H,6,13,15-16H2,1-5H3
InChIKeyDWBMDZJVMXQIEY-UHFFFAOYSA-N
MW432.56 g/mol
LogP4.96
Rot. Bonds5

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

1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110547933) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110547933
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(c3ccc(C)cc3C)C2=O)cc1
InChIInChI=1S/C27H32N2O3/c1-6-32-22-10-8-21(9-11-22)24-25(28-15-18(3)13-19(4)16-28)27(31)29(26(24)30)23-12-7-17(2)14-20(23)5/h7-12,14,18-19H,6,13,15-16H2,1-5H3
InChIKeyDWBMDZJVMXQIEY-UHFFFAOYSA-N
XLogP4.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.96
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-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110571175
1-(2,4-dimethylphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110583379
1-(3,4-difluorophenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110548061
1-(2,5-dimethoxyphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573656
1-(2,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577658
3-(4-chlorophenyl)-1-(2,5-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110570708
3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione
CID 110547916
3-(3,5-dimethylpiperidin-1-yl)-1-(4-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551828
3-(3,4-dihydro-2H-quinolin-1-yl)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110547946
1-(2,4-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110551860
1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555196

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (CID 110547933) is 1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(c3ccc(C)cc3C)C2=O)cc1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is DWBMDZJVMXQIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-6-32-22-10-8-21(9-11-22)24-25(28-15-18(3)13-19(4)16-28)27(31)29(26(24)30)23-12-7-17(2)14-20(23)5/h7-12,14,18-19H,6,13,15-16H2,1-5H3.
What are the key properties of 1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 432.56 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110547933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).