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

C28H29N3O2 — CID 85469808

IUPAC2-[[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H29N3O2/c32-27-25-8-4-5-9-26(25)28(33)31(27)21-24-12-10-22(11-13-24)14-15-29-16-18-30(19-17-29)20-23-6-2-1-3-7-23/h1-13H,14-21H2
InChIKeyDQNQPTZBYUYYHH-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.84
Rot. Bonds7

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

2-[[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 85469808) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID85469808
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name2-[[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H29N3O2/c32-27-25-8-4-5-9-26(25)28(33)31(27)21-24-12-10-22(11-13-24)14-15-29-16-18-30(19-17-29)20-23-6-2-1-3-7-23/h1-13H,14-21H2
InChIKeyDQNQPTZBYUYYHH-UHFFFAOYSA-N
XLogP3.84
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.84
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-benzylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione (CID 85469808) is 2-[[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-[[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is DQNQPTZBYUYYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c32-27-25-8-4-5-9-26(25)28(33)31(27)21-24-12-10-22(11-13-24)14-15-29-16-18-30(19-17-29)20-23-6-2-1-3-7-23/h1-13H,14-21H2.
What are the key properties of 2-[[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione?
2-[[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 439.56 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 85469808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).