2-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

C22H23N3O3 — CID 5053617

IUPAC2-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCc1ccccc1N1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H23N3O3/c1-16-6-2-5-9-19(16)23-12-14-24(15-13-23)20(26)10-11-25-21(27)17-7-3-4-8-18(17)22(25)28/h2-9H,10-15H2,1H3
InChIKeyMIHZLEPVLWHWLR-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.33
Rot. Bonds4

About 2-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

2-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 5053617) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID5053617
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCc1ccccc1N1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H23N3O3/c1-16-6-2-5-9-19(16)23-12-14-24(15-13-23)20(26)10-11-25-21(27)17-7-3-4-8-18(17)22(25)28/h2-9H,10-15H2,1H3
InChIKeyMIHZLEPVLWHWLR-UHFFFAOYSA-N
XLogP2.33
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (CID 5053617) is 2-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is Cc1ccccc1N1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is MIHZLEPVLWHWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-16-6-2-5-9-19(16)23-12-14-24(15-13-23)20(26)10-11-25-21(27)17-7-3-4-8-18(17)22(25)28/h2-9H,10-15H2,1H3.
What are the key properties of 2-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
2-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 377.44 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 5053617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).