3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione

C25H29N3O4 — CID 110577487

IUPAC3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H29N3O4/c1-2-18-32-21-10-8-19(9-11-21)22-23(27-14-12-26(13-15-27)16-17-29)25(31)28(24(22)30)20-6-4-3-5-7-20/h3-11,29H,2,12-18H2,1H3
InChIKeyJMIGZTYVUHXWDA-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.37
Rot. Bonds8

About 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione

3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110577487) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110577487
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H29N3O4/c1-2-18-32-21-10-8-19(9-11-21)22-23(27-14-12-26(13-15-27)16-17-29)25(31)28(24(22)30)20-6-4-3-5-7-20/h3-11,29H,2,12-18H2,1H3
InChIKeyJMIGZTYVUHXWDA-UHFFFAOYSA-N
XLogP2.37
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-morpholin-4-yl-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577483
1-(3,5-dimethoxyphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110558427
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577092
1-(4-methylphenyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577575
1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110546480
3-hydroxy-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582432
1-(3,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557087
3-phenyl-4-piperidin-1-yl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110558320
1-(3-fluorophenyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577233
1-(3-methylphenyl)-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577543
3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110571088
1-(3-fluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575731

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110577487) is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is JMIGZTYVUHXWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-2-18-32-21-10-8-19(9-11-21)22-23(27-14-12-26(13-15-27)16-17-29)25(31)28(24(22)30)20-6-4-3-5-7-20/h3-11,29H,2,12-18H2,1H3.
What are the key properties of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 435.52 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110577487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).