3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione

C26H31N3O3 — CID 110546623

IUPAC3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCN(c4cccc(C)c4C)CC3)C(=O)N(CC)C2=O)cc1
InChIInChI=1S/C26H31N3O3/c1-5-29-25(30)23(20-10-12-21(13-11-20)32-6-2)24(26(29)31)28-16-14-27(15-17-28)22-9-7-8-18(3)19(22)4/h7-13H,5-6,14-17H2,1-4H3
InChIKeyKYJHFDANZLMAHN-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.62
Rot. Bonds6

About 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione (PubChem CID 110546623) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione
PubChem CID110546623
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCN(c4cccc(C)c4C)CC3)C(=O)N(CC)C2=O)cc1
InChIInChI=1S/C26H31N3O3/c1-5-29-25(30)23(20-10-12-21(13-11-20)32-6-2)24(26(29)31)28-16-14-27(15-17-28)22-9-7-8-18(3)19(22)4/h7-13H,5-6,14-17H2,1-4H3
InChIKeyKYJHFDANZLMAHN-UHFFFAOYSA-N
XLogP3.62
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.62
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-ethoxyphenyl)-1-ethyl-4-morpholin-4-ylpyrrole-2,5-dione
CID 110546616
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
CID 110559937
3-(3,4-dimethylphenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110549310
1-ethyl-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556315
3-(4-ethoxyphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methylpyrrole-2,5-dione
CID 110546666
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110546696
1-(2,3-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-piperidin-1-ylpyrrole-2,5-dione
CID 110551744
1-ethyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110556321
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione
CID 110547019
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,4-diphenylpyrrole-2,5-dione
CID 110561095
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561546
3-(4-ethoxyphenyl)-1-propyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110546585

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione (CID 110546623) is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione is CCOc1ccc(C2=C(N3CCN(c4cccc(C)c4C)CC3)C(=O)N(CC)C2=O)cc1.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione?
The InChIKey is KYJHFDANZLMAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-5-29-25(30)23(20-10-12-21(13-11-20)32-6-2)24(26(29)31)28-16-14-27(15-17-28)22-9-7-8-18(3)19(22)4/h7-13H,5-6,14-17H2,1-4H3.
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione?
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione has a molecular weight of 433.55 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione is sourced from PubChem (CID 110546623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).