1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione

C26H31N3O3 — CID 110560255

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccccc3)C(=O)N(CCOc3cc(C)cc(C)c3)C2=O)CC1
InChIInChI=1S/C26H31N3O3/c1-4-27-10-12-28(13-11-27)24-23(21-8-6-5-7-9-21)25(30)29(26(24)31)14-15-32-22-17-19(2)16-20(3)18-22/h5-9,16-18H,4,10-15H2,1-3H3
InChIKeyJXVKLDLGOZKJIN-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.10
Rot. Bonds7

About 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione

1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione (PubChem CID 110560255) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
PubChem CID110560255
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccccc3)C(=O)N(CCOc3cc(C)cc(C)c3)C2=O)CC1
InChIInChI=1S/C26H31N3O3/c1-4-27-10-12-28(13-11-27)24-23(21-8-6-5-7-9-21)25(30)29(26(24)31)14-15-32-22-17-19(2)16-20(3)18-22/h5-9,16-18H,4,10-15H2,1-3H3
InChIKeyJXVKLDLGOZKJIN-UHFFFAOYSA-N
XLogP3.10
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110559523
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110573189
1-butyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559340
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110549572
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110546696
1-benzyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559262
3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577182
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558881
3-(4-ethylpiperazin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110558902
1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553751
1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577120
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione
CID 110547019

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione (CID 110560255) is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione is CCN1CCN(C2=C(c3ccccc3)C(=O)N(CCOc3cc(C)cc(C)c3)C2=O)CC1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione?
The InChIKey is JXVKLDLGOZKJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-4-27-10-12-28(13-11-27)24-23(21-8-6-5-7-9-21)25(30)29(26(24)31)14-15-32-22-17-19(2)16-20(3)18-22/h5-9,16-18H,4,10-15H2,1-3H3.
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione?
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione has a molecular weight of 433.55 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110560255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).