2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione

C27H27N3O2 — CID 14295610

IUPAC2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H27N3O2/c31-26-23-13-7-8-14-24(23)27(32)30(26)20-17-28-15-18-29(19-16-28)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,25H,15-20H2
InChIKeyHCKXQDKUSXMTRX-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.69
Rot. Bonds6

About 2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione

2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione (PubChem CID 14295610) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione
PubChem CID14295610
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H27N3O2/c31-26-23-13-7-8-14-24(23)27(32)30(26)20-17-28-15-18-29(19-16-28)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,25H,15-20H2
InChIKeyHCKXQDKUSXMTRX-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
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-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione (CID 14295610) is 2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione?
The InChIKey is HCKXQDKUSXMTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c31-26-23-13-7-8-14-24(23)27(32)30(26)20-17-28-15-18-29(19-16-28)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,25H,15-20H2.
What are the key properties of 2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione?
2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione has a molecular weight of 425.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 14295610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).