2-[6-(4-phenylpiperazin-1-yl)hexyl]isoindole-1,3-dione

C24H29N3O2 — CID 164610562

IUPAC2-[6-(4-phenylpiperazin-1-yl)hexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H29N3O2/c28-23-21-12-6-7-13-22(21)24(29)27(23)15-9-2-1-8-14-25-16-18-26(19-17-25)20-10-4-3-5-11-20/h3-7,10-13H,1-2,8-9,14-19H2
InChIKeyYZAMKBRYPAAWFZ-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.67
Rot. Bonds8

About 2-[6-(4-phenylpiperazin-1-yl)hexyl]isoindole-1,3-dione

2-[6-(4-phenylpiperazin-1-yl)hexyl]isoindole-1,3-dione (PubChem CID 164610562) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[6-(4-phenylpiperazin-1-yl)hexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-(4-phenylpiperazin-1-yl)hexyl]isoindole-1,3-dione
PubChem CID164610562
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name2-[6-(4-phenylpiperazin-1-yl)hexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H29N3O2/c28-23-21-12-6-7-13-22(21)24(29)27(23)15-9-2-1-8-14-25-16-18-26(19-17-25)20-10-4-3-5-11-20/h3-7,10-13H,1-2,8-9,14-19H2
InChIKeyYZAMKBRYPAAWFZ-UHFFFAOYSA-N
XLogP3.67
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-phenylpiperazin-1-yl)hexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-(4-phenylpiperazin-1-yl)hexyl]isoindole-1,3-dione (CID 164610562) is 2-[6-(4-phenylpiperazin-1-yl)hexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-(4-phenylpiperazin-1-yl)hexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-(4-phenylpiperazin-1-yl)hexyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[6-(4-phenylpiperazin-1-yl)hexyl]isoindole-1,3-dione?
The InChIKey is YZAMKBRYPAAWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c28-23-21-12-6-7-13-22(21)24(29)27(23)15-9-2-1-8-14-25-16-18-26(19-17-25)20-10-4-3-5-11-20/h3-7,10-13H,1-2,8-9,14-19H2.
What are the key properties of 2-[6-(4-phenylpiperazin-1-yl)hexyl]isoindole-1,3-dione?
2-[6-(4-phenylpiperazin-1-yl)hexyl]isoindole-1,3-dione has a molecular weight of 391.52 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-phenylpiperazin-1-yl)hexyl]isoindole-1,3-dione is sourced from PubChem (CID 164610562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).