1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione

C23H25N3O3 — CID 110559270

IUPAC1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione
SMILESO=C1C(c2ccccc2)=C(N2CCN(CCO)CC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H25N3O3/c27-16-15-24-11-13-25(14-12-24)21-20(19-9-5-2-6-10-19)22(28)26(23(21)29)17-18-7-3-1-4-8-18/h1-10,27H,11-17H2
InChIKeyWHPKRQFVHWVIDS-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.58
Rot. Bonds6

About 1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione

1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione (PubChem CID 110559270) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione
PubChem CID110559270
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione
SMILESO=C1C(c2ccccc2)=C(N2CCN(CCO)CC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H25N3O3/c27-16-15-24-11-13-25(14-12-24)21-20(19-9-5-2-6-10-19)22(28)26(23(21)29)17-18-7-3-1-4-8-18/h1-10,27H,11-17H2
InChIKeyWHPKRQFVHWVIDS-UHFFFAOYSA-N
XLogP1.58
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.58
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-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110546480
3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110544103
1-benzyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559262
3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110571880
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
CID 110560193
3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110575045
3-(4-ethylpiperazin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110558902
1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552484
1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565474
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110558554
3-phenyl-4-(4-phenylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110559226
1-[(2-fluorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541684

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione (CID 110559270) is 1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione is O=C1C(c2ccccc2)=C(N2CCN(CCO)CC2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione?
The InChIKey is WHPKRQFVHWVIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c27-16-15-24-11-13-25(14-12-24)21-20(19-9-5-2-6-10-19)22(28)26(23(21)29)17-18-7-3-1-4-8-18/h1-10,27H,11-17H2.
What are the key properties of 1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione?
1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione has a molecular weight of 391.47 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110559270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).