2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

C22H23N3O4 — CID 9079094

IUPAC2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C22H23N3O4/c26-19-9-4-3-8-18(19)23-12-14-24(15-13-23)20(27)10-5-11-25-21(28)16-6-1-2-7-17(16)22(25)29/h1-4,6-9,26H,5,10-15H2
InChIKeyIXEDUOBSFULTAQ-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.12
Rot. Bonds5

About 2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 9079094) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID9079094
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C22H23N3O4/c26-19-9-4-3-8-18(19)23-12-14-24(15-13-23)20(27)10-5-11-25-21(28)16-6-1-2-7-17(16)22(25)29/h1-4,6-9,26H,5,10-15H2
InChIKeyIXEDUOBSFULTAQ-UHFFFAOYSA-N
XLogP2.12
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 4810972
2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 3367410
2-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 122334965
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536789
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate
CID 110798997
2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 46463580
2-[4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 108569620
2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 122343491
3-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 54868649
2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108534445

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (CID 9079094) is 2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of 2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is IXEDUOBSFULTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-19-9-4-3-8-18(19)23-12-14-24(15-13-23)20(27)10-5-11-25-21(28)16-6-1-2-7-17(16)22(25)29/h1-4,6-9,26H,5,10-15H2.
What are the key properties of 2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 393.44 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 9079094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).