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

C21H29N3O4 — CID 110546696

IUPAC3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCN(CC)CC3)C(=O)N(CCOC)C2=O)cc1
InChIInChI=1S/C21H29N3O4/c1-4-22-10-12-23(13-11-22)19-18(16-6-8-17(9-7-16)28-5-2)20(25)24(21(19)26)14-15-27-3/h6-9H,4-5,10-15H2,1-3H3
InChIKeyMXSBCZWCLSJVAA-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.45
Rot. Bonds8

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

3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrole-2,5-dione (PubChem CID 110546696) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrole-2,5-dione
PubChem CID110546696
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCN(CC)CC3)C(=O)N(CCOC)C2=O)cc1
InChIInChI=1S/C21H29N3O4/c1-4-22-10-12-23(13-11-22)19-18(16-6-8-17(9-7-16)28-5-2)20(25)24(21(19)26)14-15-27-3/h6-9H,4-5,10-15H2,1-3H3
InChIKeyMXSBCZWCLSJVAA-UHFFFAOYSA-N
XLogP1.45
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110559523
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione
CID 110547019
3-(4-ethoxyphenyl)-1-(3-methoxypropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546843
3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577182
1-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110556405
1-ethyl-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556315
1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577120
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551320
3-(4-ethoxyphenyl)-1-(2-methoxyethyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110546689
1-(2-methoxyethyl)-3-(4-propoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110576788
3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
CID 110551150
3-(4-ethylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione
CID 110575163

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrole-2,5-dione (CID 110546696) is 3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(N3CCN(CC)CC3)C(=O)N(CCOC)C2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrole-2,5-dione?
The InChIKey is MXSBCZWCLSJVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-4-22-10-12-23(13-11-22)19-18(16-6-8-17(9-7-16)28-5-2)20(25)24(21(19)26)14-15-27-3/h6-9H,4-5,10-15H2,1-3H3.
What are the key properties of 3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrole-2,5-dione?
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrole-2,5-dione has a molecular weight of 387.48 g/mol, XLogP of 1.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110546696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).