2-[3-(4-benzyl-2-iodopiperazin-1-yl)propyl]isoindole-1,3-dione

C22H24IN3O2 — CID 70470546

IUPAC2-[3-(4-benzyl-2-iodopiperazin-1-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCN1CCN(Cc2ccccc2)CC1I
InChIInChI=1S/C22H24IN3O2/c23-20-16-24(15-17-7-2-1-3-8-17)13-14-25(20)11-6-12-26-21(27)18-9-4-5-10-19(18)22(26)28/h1-5,7-10,20H,6,11-16H2
InChIKeyUTAMIUZTXCIZCQ-UHFFFAOYSA-N
MW489.36 g/mol
LogP3.25
Rot. Bonds6

About 2-[3-(4-benzyl-2-iodopiperazin-1-yl)propyl]isoindole-1,3-dione

2-[3-(4-benzyl-2-iodopiperazin-1-yl)propyl]isoindole-1,3-dione (PubChem CID 70470546) has the molecular formula C22H24IN3O2 and a molecular weight of 489.36 g/mol. Its IUPAC name is 2-[3-(4-benzyl-2-iodopiperazin-1-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-benzyl-2-iodopiperazin-1-yl)propyl]isoindole-1,3-dione
PubChem CID70470546
Molecular FormulaC22H24IN3O2
Molecular Weight489.36 g/mol
Exact Mass489.09
IUPAC Name2-[3-(4-benzyl-2-iodopiperazin-1-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCN1CCN(Cc2ccccc2)CC1I
InChIInChI=1S/C22H24IN3O2/c23-20-16-24(15-17-7-2-1-3-8-17)13-14-25(20)11-6-12-26-21(27)18-9-4-5-10-19(18)22(26)28/h1-5,7-10,20H,6,11-16H2
InChIKeyUTAMIUZTXCIZCQ-UHFFFAOYSA-N
XLogP3.25
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzyl-2-iodopiperazin-1-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(4-benzyl-2-iodopiperazin-1-yl)propyl]isoindole-1,3-dione (CID 70470546) is 2-[3-(4-benzyl-2-iodopiperazin-1-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4-benzyl-2-iodopiperazin-1-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(4-benzyl-2-iodopiperazin-1-yl)propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCN1CCN(Cc2ccccc2)CC1I.
What is the InChIKey of 2-[3-(4-benzyl-2-iodopiperazin-1-yl)propyl]isoindole-1,3-dione?
The InChIKey is UTAMIUZTXCIZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24IN3O2/c23-20-16-24(15-17-7-2-1-3-8-17)13-14-25(20)11-6-12-26-21(27)18-9-4-5-10-19(18)22(26)28/h1-5,7-10,20H,6,11-16H2.
What are the key properties of 2-[3-(4-benzyl-2-iodopiperazin-1-yl)propyl]isoindole-1,3-dione?
2-[3-(4-benzyl-2-iodopiperazin-1-yl)propyl]isoindole-1,3-dione has a molecular weight of 489.36 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzyl-2-iodopiperazin-1-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 70470546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).