2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]isoindole-1,3-dione

C26H27N3O2 — CID 14162477

IUPAC2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C26H27N3O2/c30-25-22-11-3-4-12-23(22)26(31)29(25)15-6-5-14-27-16-18-28(19-17-27)24-13-7-9-20-8-1-2-10-21(20)24/h1-4,7-13H,5-6,14-19H2
InChIKeyPPTMLGGLVHEJJN-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.04
Rot. Bonds6

About 2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]isoindole-1,3-dione

2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]isoindole-1,3-dione (PubChem CID 14162477) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]isoindole-1,3-dione
PubChem CID14162477
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C26H27N3O2/c30-25-22-11-3-4-12-23(22)26(31)29(25)15-6-5-14-27-16-18-28(19-17-27)24-13-7-9-20-8-1-2-10-21(20)24/h1-4,7-13H,5-6,14-19H2
InChIKeyPPTMLGGLVHEJJN-UHFFFAOYSA-N
XLogP4.04
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.04
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-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]isoindole-1,3-dione (CID 14162477) is 2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc3ccccc23)CC1.
What is the InChIKey of 2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The InChIKey is PPTMLGGLVHEJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c30-25-22-11-3-4-12-23(22)26(31)29(25)15-6-5-14-27-16-18-28(19-17-27)24-13-7-9-20-8-1-2-10-21(20)24/h1-4,7-13H,5-6,14-19H2.
What are the key properties of 2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]isoindole-1,3-dione?
2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]isoindole-1,3-dione has a molecular weight of 413.52 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 14162477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).