1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione

C26H30N2O3 — CID 110573189

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCCC3)C(=O)N(CCOc3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C26H30N2O3/c1-18-7-9-21(10-8-18)23-24(27-11-5-4-6-12-27)26(30)28(25(23)29)13-14-31-22-16-19(2)15-20(3)17-22/h7-10,15-17H,4-6,11-14H2,1-3H3
InChIKeyKDZPNDVCMRLEOP-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.26
Rot. Bonds6

About 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione

1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione (PubChem CID 110573189) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
PubChem CID110573189
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCCC3)C(=O)N(CCOc3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C26H30N2O3/c1-18-7-9-21(10-8-18)23-24(27-11-5-4-6-12-27)26(30)28(25(23)29)13-14-31-22-16-19(2)15-20(3)17-22/h7-10,15-17H,4-6,11-14H2,1-3H3
InChIKeyKDZPNDVCMRLEOP-UHFFFAOYSA-N
XLogP4.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.26
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

1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110549572
1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553751
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560255
3-(4-methylphenyl)-1-(2-propan-2-yloxyethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110572565
3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110576662
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110579204
1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110572931
1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573205
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110547102
3-(4-methoxyphenyl)-4-piperidin-1-yl-1-propylpyrrole-2,5-dione
CID 110556267
3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110581087
3-(4-methylphenyl)-1-(2-methylpropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110572897

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione (CID 110573189) is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione is Cc1ccc(C2=C(N3CCCCC3)C(=O)N(CCOc3cc(C)cc(C)c3)C2=O)cc1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione?
The InChIKey is KDZPNDVCMRLEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-18-7-9-21(10-8-18)23-24(27-11-5-4-6-12-27)26(30)28(25(23)29)13-14-31-22-16-19(2)15-20(3)17-22/h7-10,15-17H,4-6,11-14H2,1-3H3.
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione?
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione has a molecular weight of 418.54 g/mol, XLogP of 4.26, 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-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 110573189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).