1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione

C28H34N2O3 — CID 110579204

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCc1cc(C)cc(OCCN2C(=O)C(c3ccc(C)cc3C)=C(N3CCC(C)CC3)C2=O)c1
InChIInChI=1S/C28H34N2O3/c1-18-8-10-29(11-9-18)26-25(24-7-6-19(2)15-22(24)5)27(31)30(28(26)32)12-13-33-23-16-20(3)14-21(4)17-23/h6-7,14-18H,8-13H2,1-5H3
InChIKeyBGRBIGRLSDYFGN-UHFFFAOYSA-N
MW446.59 g/mol
LogP4.81
Rot. Bonds6

About 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione

1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione (PubChem CID 110579204) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
PubChem CID110579204
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCc1cc(C)cc(OCCN2C(=O)C(c3ccc(C)cc3C)=C(N3CCC(C)CC3)C2=O)c1
InChIInChI=1S/C28H34N2O3/c1-18-8-10-29(11-9-18)26-25(24-7-6-19(2)15-22(24)5)27(31)30(28(26)32)12-13-33-23-16-20(3)14-21(4)17-23/h6-7,14-18H,8-13H2,1-5H3
InChIKeyBGRBIGRLSDYFGN-UHFFFAOYSA-N
XLogP4.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110573189
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110549572
1-(2-methoxyethyl)-3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110572522
3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578622
3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110579098
1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110579063
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione
CID 110578488
1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553751
3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578621
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110579209
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560255
3-(2,4-dimethylphenyl)-1-(3-methoxypropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578790

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione (CID 110579204) is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione is Cc1cc(C)cc(OCCN2C(=O)C(c3ccc(C)cc3C)=C(N3CCC(C)CC3)C2=O)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
The InChIKey is BGRBIGRLSDYFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-18-8-10-29(11-9-18)26-25(24-7-6-19(2)15-22(24)5)27(31)30(28(26)32)12-13-33-23-16-20(3)14-21(4)17-23/h6-7,14-18H,8-13H2,1-5H3.
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione has a molecular weight of 446.59 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110579204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).