3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione

C23H33N3O2 — CID 110548777

IUPAC3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N2CCN(CC)CC2)C1=O
InChIInChI=1S/C23H33N3O2/c1-5-7-8-11-26-22(27)20(19-10-9-17(3)18(4)16-19)21(23(26)28)25-14-12-24(6-2)13-15-25/h9-10,16H,5-8,11-15H2,1-4H3
InChIKeyFFHCFGPVLPJLHI-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.21
Rot. Bonds7

About 3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione

3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione (PubChem CID 110548777) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione
PubChem CID110548777
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N2CCN(CC)CC2)C1=O
InChIInChI=1S/C23H33N3O2/c1-5-7-8-11-26-22(27)20(19-10-9-17(3)18(4)16-19)21(23(26)28)25-14-12-24(6-2)13-15-25/h9-10,16H,5-8,11-15H2,1-4H3
InChIKeyFFHCFGPVLPJLHI-UHFFFAOYSA-N
XLogP3.21
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione
CID 110548769
3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110548362
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione
CID 110547019
1-butyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559340
3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577182
3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
CID 110551150
3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110549525
3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110549682
1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110572931
3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione
CID 110582139
3-chloro-1-decyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582133
1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577120

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione (CID 110548777) is 3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione is CCCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N2CCN(CC)CC2)C1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione?
The InChIKey is FFHCFGPVLPJLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-5-7-8-11-26-22(27)20(19-10-9-17(3)18(4)16-19)21(23(26)28)25-14-12-24(6-2)13-15-25/h9-10,16H,5-8,11-15H2,1-4H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione has a molecular weight of 383.54 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione is sourced from PubChem (CID 110548777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).