2,4-diiodo-6-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol

C22H21I2N3O — CID 135421205

IUPAC2,4-diiodo-6-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol
SMILESOc1c(I)cc(I)cc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H21I2N3O/c23-19-12-18(22(28)21(24)13-19)14-25-27-10-8-26(9-11-27)15-17-6-3-5-16-4-1-2-7-20(16)17/h1-7,12-14,28H,8-11,15H2/b25-14+
InChIKeyPVMYFFZPACJSGY-AFUMVMLFSA-N
MW597.24 g/mol
LogP4.91
Rot. Bonds4

About 2,4-diiodo-6-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol

2,4-diiodo-6-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol (PubChem CID 135421205) has the molecular formula C22H21I2N3O and a molecular weight of 597.24 g/mol. Its IUPAC name is 2,4-diiodo-6-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-diiodo-6-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol
PubChem CID135421205
Molecular FormulaC22H21I2N3O
Molecular Weight597.24 g/mol
Exact Mass596.98
IUPAC Name2,4-diiodo-6-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol
SMILESOc1c(I)cc(I)cc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H21I2N3O/c23-19-12-18(22(28)21(24)13-19)14-25-27-10-8-26(9-11-27)15-17-6-3-5-16-4-1-2-7-20(16)17/h1-7,12-14,28H,8-11,15H2/b25-14+
InChIKeyPVMYFFZPACJSGY-AFUMVMLFSA-N
XLogP4.91
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.24
LogP ≤ 54.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-6-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 2,4-diiodo-6-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol (CID 135421205) is 2,4-diiodo-6-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 2,4-diiodo-6-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 2,4-diiodo-6-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol is Oc1c(I)cc(I)cc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of 2,4-diiodo-6-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol?
The InChIKey is PVMYFFZPACJSGY-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H21I2N3O/c23-19-12-18(22(28)21(24)13-19)14-25-27-10-8-26(9-11-27)15-17-6-3-5-16-4-1-2-7-20(16)17/h1-7,12-14,28H,8-11,15H2/b25-14+.
What are the key properties of 2,4-diiodo-6-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol?
2,4-diiodo-6-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol has a molecular weight of 597.24 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diiodo-6-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 135421205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).