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

C21H23N3O2 — CID 6424809

IUPAC2-[3-(4-phenylpiperazin-1-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H23N3O2/c25-20-18-9-4-5-10-19(18)21(26)24(20)12-6-11-22-13-15-23(16-14-22)17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2
InChIKeyIXYMLHRXRRYXSJ-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.49
Rot. Bonds5

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

2-[3-(4-phenylpiperazin-1-yl)propyl]isoindole-1,3-dione (PubChem CID 6424809) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[3-(4-phenylpiperazin-1-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-phenylpiperazin-1-yl)propyl]isoindole-1,3-dione
PubChem CID6424809
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-[3-(4-phenylpiperazin-1-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H23N3O2/c25-20-18-9-4-5-10-19(18)21(26)24(20)12-6-11-22-13-15-23(16-14-22)17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2
InChIKeyIXYMLHRXRRYXSJ-UHFFFAOYSA-N
XLogP2.49
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.49
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-phenylpiperazin-1-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(4-phenylpiperazin-1-yl)propyl]isoindole-1,3-dione (CID 6424809) is 2-[3-(4-phenylpiperazin-1-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4-phenylpiperazin-1-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(4-phenylpiperazin-1-yl)propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[3-(4-phenylpiperazin-1-yl)propyl]isoindole-1,3-dione?
The InChIKey is IXYMLHRXRRYXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-20-18-9-4-5-10-19(18)21(26)24(20)12-6-11-22-13-15-23(16-14-22)17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2.
What are the key properties of 2-[3-(4-phenylpiperazin-1-yl)propyl]isoindole-1,3-dione?
2-[3-(4-phenylpiperazin-1-yl)propyl]isoindole-1,3-dione has a molecular weight of 349.43 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-phenylpiperazin-1-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 6424809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).