3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione

C27H41N3O3 — CID 110577182

IUPAC3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(c2ccc(OCCC)cc2)=C(N2CCN(CC)CC2)C1=O
InChIInChI=1S/C27H41N3O3/c1-4-7-8-9-10-11-16-30-26(31)24(22-12-14-23(15-13-22)33-21-5-2)25(27(30)32)29-19-17-28(6-3)18-20-29/h12-15H,4-11,16-21H2,1-3H3
InChIKeyUJDAFEBDNLQBPT-UHFFFAOYSA-N
MW455.64 g/mol
LogP4.55
Rot. Bonds13

About 3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione

3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110577182) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110577182
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC Name3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(c2ccc(OCCC)cc2)=C(N2CCN(CC)CC2)C1=O
InChIInChI=1S/C27H41N3O3/c1-4-7-8-9-10-11-16-30-26(31)24(22-12-14-23(15-13-22)33-21-5-2)25(27(30)32)29-19-17-28(6-3)18-20-29/h12-15H,4-11,16-21H2,1-3H3
InChIKeyUJDAFEBDNLQBPT-UHFFFAOYSA-N
XLogP4.55
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 54.55
H-Bond Donors ≤ 50
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-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione
CID 110547019
1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577120
3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
CID 110551150
3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577178
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110546696
1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551522
3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110576662
1-(3-ethoxypropyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577134
1-butyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559340
3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione
CID 110548777
3-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577001
1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556756

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110577182) is 3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCCCCCCN1C(=O)C(c2ccc(OCCC)cc2)=C(N2CCN(CC)CC2)C1=O.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is UJDAFEBDNLQBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-4-7-8-9-10-11-16-30-26(31)24(22-12-14-23(15-13-22)33-21-5-2)25(27(30)32)29-19-17-28(6-3)18-20-29/h12-15H,4-11,16-21H2,1-3H3.
What are the key properties of 3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 455.64 g/mol, XLogP of 4.55, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110577182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).