3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione

C23H33N3O3 — CID 110578418

IUPAC3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CCN(CCO)CC2)C1=O
InChIInChI=1S/C23H33N3O3/c1-4-5-6-9-26-22(28)20(19-8-7-17(2)16-18(19)3)21(23(26)29)25-12-10-24(11-13-25)14-15-27/h7-8,16,27H,4-6,9-15H2,1-3H3
InChIKeyKEHJNOQRDPDDMQ-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.18
Rot. Bonds8

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

3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione (PubChem CID 110578418) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione
PubChem CID110578418
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CCN(CCO)CC2)C1=O
InChIInChI=1S/C23H33N3O3/c1-4-5-6-9-26-22(28)20(19-8-7-17(2)16-18(19)3)21(23(26)29)25-12-10-24(11-13-25)14-15-27/h7-8,16,27H,4-6,9-15H2,1-3H3
InChIKeyKEHJNOQRDPDDMQ-UHFFFAOYSA-N
XLogP2.18
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,4-dimethylphenyl)-1-hexyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578980
1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110578468
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione
CID 110578488
1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110578138
3-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110578910
3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110578882
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110578694
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110579159
3-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110579351
1-(3-chloro-4-methylphenyl)-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110580209
3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110579098
1-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110580450

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione (CID 110578418) is 3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione is CCCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CCN(CCO)CC2)C1=O.
What is the InChIKey of 3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione?
The InChIKey is KEHJNOQRDPDDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-4-5-6-9-26-22(28)20(19-8-7-17(2)16-18(19)3)21(23(26)29)25-12-10-24(11-13-25)14-15-27/h7-8,16,27H,4-6,9-15H2,1-3H3.
What are the key properties of 3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione has a molecular weight of 399.54 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione is sourced from PubChem (CID 110578418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).