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

C22H25N3O3 — CID 3844313

IUPAC2-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
SMILESCc1cccc(N2CCN(CC(O)CN3C(=O)c4ccccc4C3=O)CC2)c1
InChIInChI=1S/C22H25N3O3/c1-16-5-4-6-17(13-16)24-11-9-23(10-12-24)14-18(26)15-25-21(27)19-7-2-3-8-20(19)22(25)28/h2-8,13,18,26H,9-12,14-15H2,1H3
InChIKeyUUNAQPISUCBGKE-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.77
Rot. Bonds5

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

2-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione (PubChem CID 3844313) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
PubChem CID3844313
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
SMILESCc1cccc(N2CCN(CC(O)CN3C(=O)c4ccccc4C3=O)CC2)c1
InChIInChI=1S/C22H25N3O3/c1-16-5-4-6-17(13-16)24-11-9-23(10-12-24)14-18(26)15-25-21(27)19-7-2-3-8-20(19)22(25)28/h2-8,13,18,26H,9-12,14-15H2,1H3
InChIKeyUUNAQPISUCBGKE-UHFFFAOYSA-N
XLogP1.77
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione (CID 3844313) is 2-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione is Cc1cccc(N2CCN(CC(O)CN3C(=O)c4ccccc4C3=O)CC2)c1.
What is the InChIKey of 2-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione?
The InChIKey is UUNAQPISUCBGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-16-5-4-6-17(13-16)24-11-9-23(10-12-24)14-18(26)15-25-21(27)19-7-2-3-8-20(19)22(25)28/h2-8,13,18,26H,9-12,14-15H2,1H3.
What are the key properties of 2-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione?
2-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione has a molecular weight of 379.46 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 3844313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).