2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-diiodophenol

C18H19I2N3O — CID 135400253

IUPAC2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-diiodophenol
SMILESOc1c(I)cc(I)cc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H19I2N3O/c19-16-10-15(18(24)17(20)11-16)12-21-23-8-6-22(7-9-23)13-14-4-2-1-3-5-14/h1-5,10-12,24H,6-9,13H2/b21-12+
InChIKeyHJYWSHICQQSOGO-CIAFOILYSA-N
MW547.18 g/mol
LogP3.75
Rot. Bonds4

About 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-diiodophenol

2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-diiodophenol (PubChem CID 135400253) has the molecular formula C18H19I2N3O and a molecular weight of 547.18 g/mol. Its IUPAC name is 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-diiodophenol
PubChem CID135400253
Molecular FormulaC18H19I2N3O
Molecular Weight547.18 g/mol
Exact Mass546.96
IUPAC Name2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-diiodophenol
SMILESOc1c(I)cc(I)cc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H19I2N3O/c19-16-10-15(18(24)17(20)11-16)12-21-23-8-6-22(7-9-23)13-14-4-2-1-3-5-14/h1-5,10-12,24H,6-9,13H2/b21-12+
InChIKeyHJYWSHICQQSOGO-CIAFOILYSA-N
XLogP3.75
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.18
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-diiodophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-diiodophenol?
The IUPAC name of 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-diiodophenol (CID 135400253) is 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-diiodophenol?
The canonical SMILES for 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-diiodophenol is Oc1c(I)cc(I)cc1/C=N/N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-diiodophenol?
The InChIKey is HJYWSHICQQSOGO-CIAFOILYSA-N. The full InChI is InChI=1S/C18H19I2N3O/c19-16-10-15(18(24)17(20)11-16)12-21-23-8-6-22(7-9-23)13-14-4-2-1-3-5-14/h1-5,10-12,24H,6-9,13H2/b21-12+.
What are the key properties of 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-diiodophenol?
2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-diiodophenol has a molecular weight of 547.18 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-diiodophenol is sourced from PubChem (CID 135400253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).