3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione

C24H35N3O3 — CID 110547019

IUPAC3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(OCC)cc2)=C(N2CCN(CC)CC2)C1=O
InChIInChI=1S/C24H35N3O3/c1-4-7-8-9-14-27-23(28)21(19-10-12-20(13-11-19)30-6-3)22(24(27)29)26-17-15-25(5-2)16-18-26/h10-13H,4-9,14-18H2,1-3H3
InChIKeyIXGDSBUDIXRFSV-UHFFFAOYSA-N
MW413.56 g/mol
LogP3.38
Rot. Bonds10

About 3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione

3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione (PubChem CID 110547019) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione
PubChem CID110547019
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(OCC)cc2)=C(N2CCN(CC)CC2)C1=O
InChIInChI=1S/C24H35N3O3/c1-4-7-8-9-14-27-23(28)21(19-10-12-20(13-11-19)30-6-3)22(24(27)29)26-17-15-25(5-2)16-18-26/h10-13H,4-9,14-18H2,1-3H3
InChIKeyIXGDSBUDIXRFSV-UHFFFAOYSA-N
XLogP3.38
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.38
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-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
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-(2-methoxyethyl)pyrrole-2,5-dione
CID 110546696
3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)-1-octylpyrrole-2,5-dione
CID 110547175
1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551522
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
1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556756
3-(4-ethylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione
CID 110575163
3-(4-methoxyphenyl)-4-morpholin-4-yl-1-octylpyrrole-2,5-dione
CID 110556960
1-ethyl-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556315

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione (CID 110547019) is 3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione is CCCCCCN1C(=O)C(c2ccc(OCC)cc2)=C(N2CCN(CC)CC2)C1=O.
What is the InChIKey of 3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione?
The InChIKey is IXGDSBUDIXRFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-4-7-8-9-14-27-23(28)21(19-10-12-20(13-11-19)30-6-3)22(24(27)29)26-17-15-25(5-2)16-18-26/h10-13H,4-9,14-18H2,1-3H3.
What are the key properties of 3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione?
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione has a molecular weight of 413.56 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione is sourced from PubChem (CID 110547019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).