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

C25H29N3O3 — CID 110571880

IUPAC3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H29N3O3/c1-19-7-9-21(10-8-19)22-23(27-15-13-26(14-16-27)17-18-29)25(31)28(24(22)30)12-11-20-5-3-2-4-6-20/h2-10,29H,11-18H2,1H3
InChIKeyFQNDUUGKUUCAGF-UHFFFAOYSA-N
MW419.53 g/mol
LogP1.93
Rot. Bonds7

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

3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione (PubChem CID 110571880) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
PubChem CID110571880
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H29N3O3/c1-19-7-9-21(10-8-19)22-23(27-15-13-26(14-16-27)17-18-29)25(31)28(24(22)30)12-11-20-5-3-2-4-6-20/h2-10,29H,11-18H2,1H3
InChIKeyFQNDUUGKUUCAGF-UHFFFAOYSA-N
XLogP1.93
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559270
1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110543154
1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110546480
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110558554
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
CID 110560193
3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110563846
3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110544103
1-(2,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573785
3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110571088
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552408
3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110546200
1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110572943

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione (CID 110571880) is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(CCc3ccccc3)C2=O)cc1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione?
The InChIKey is FQNDUUGKUUCAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-19-7-9-21(10-8-19)22-23(27-15-13-26(14-16-27)17-18-29)25(31)28(24(22)30)12-11-20-5-3-2-4-6-20/h2-10,29H,11-18H2,1H3.
What are the key properties of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione?
3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione has a molecular weight of 419.53 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110571880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).