2-[[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione

C27H27N3O2 — CID 85469698

IUPAC2-[[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H27N3O2/c31-26-24-8-4-5-9-25(24)27(32)30(26)20-22-12-10-21(11-13-22)14-15-28-16-18-29(19-17-28)23-6-2-1-3-7-23/h1-13H,14-20H2
InChIKeyHFPBNLDGUPJQFH-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.85
Rot. Bonds6

About 2-[[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione

2-[[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 85469698) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID85469698
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name2-[[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H27N3O2/c31-26-24-8-4-5-9-25(24)27(32)30(26)20-22-12-10-21(11-13-22)14-15-28-16-18-29(19-17-28)23-6-2-1-3-7-23/h1-13H,14-20H2
InChIKeyHFPBNLDGUPJQFH-UHFFFAOYSA-N
XLogP3.85
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.85
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-[[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione (CID 85469698) is 2-[[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is HFPBNLDGUPJQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c31-26-24-8-4-5-9-25(24)27(32)30(26)20-22-12-10-21(11-13-22)14-15-28-16-18-29(19-17-28)23-6-2-1-3-7-23/h1-13H,14-20H2.
What are the key properties of 2-[[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione?
2-[[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 425.53 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 85469698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).