2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-4,6-diiodophenol

C18H18ClI2N3O — CID 135400215

IUPAC2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-4,6-diiodophenol
SMILESOc1c(I)cc(I)cc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H18ClI2N3O/c19-15-3-1-13(2-4-15)12-23-5-7-24(8-6-23)22-11-14-9-16(20)10-17(21)18(14)25/h1-4,9-11,25H,5-8,12H2/b22-11+
InChIKeyAFCQOTHFIOPJJT-SSDVNMTOSA-N
MW581.62 g/mol
LogP4.41
Rot. Bonds4

About 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-4,6-diiodophenol

2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-4,6-diiodophenol (PubChem CID 135400215) has the molecular formula C18H18ClI2N3O and a molecular weight of 581.62 g/mol. Its IUPAC name is 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-4,6-diiodophenol
PubChem CID135400215
Molecular FormulaC18H18ClI2N3O
Molecular Weight581.62 g/mol
Exact Mass580.92
IUPAC Name2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-4,6-diiodophenol
SMILESOc1c(I)cc(I)cc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H18ClI2N3O/c19-15-3-1-13(2-4-15)12-23-5-7-24(8-6-23)22-11-14-9-16(20)10-17(21)18(14)25/h1-4,9-11,25H,5-8,12H2/b22-11+
InChIKeyAFCQOTHFIOPJJT-SSDVNMTOSA-N
XLogP4.41
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 54.41
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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Related Compounds

2-(((4-Benzyl-1-piperazinyl)imino)methyl)-4,6-diiodophenol
CID 135400253
2,4-Diiodo-6-(((4-(4-methylbenzyl)-1-piperazinyl)imino)methyl)phenol
CID 135526874
2-[(1-Benzylpiperidin-4-yl)iminomethyl]-4-chlorophenol
CID 135595403
4-[N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol
CID 761378
4-Bromo-2-({[4-(2-chlorobenzyl)piperazin-1-yl]imino}methyl)phenol
CID 2141908
4-{N-[4-(4-chlorobenzyl)-1-piperazinyl]propanimidoyl}phenol
CID 135426054
2-(N-(4-(4-Chlorobenzyl)-1-piperazinyl)ethanimidoyl)phenol
CID 135492285
2-(N-(4-(2-Chlorobenzyl)-1-piperazinyl)ethanimidoyl)phenol
CID 135492299
4-(((4-(4-Chlorobenzyl)-1-piperazinyl)imino)methyl)-1,3-benzenediol
CID 135519226
2-(((4-(4-Chlorobenzyl)-1-piperazinyl)imino)methyl)phenol
CID 135519248
2-{[(4-Benzylpiperazin-1-yl)imino]methyl}phenol
CID 869956
2-[[4-(4-Chlorophenyl)piperazin-1-yl]iminomethyl]phenol
CID 869968

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-4,6-diiodophenol?
The IUPAC name of 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-4,6-diiodophenol (CID 135400215) is 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-4,6-diiodophenol?
The canonical SMILES for 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-4,6-diiodophenol is Oc1c(I)cc(I)cc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-4,6-diiodophenol?
The InChIKey is AFCQOTHFIOPJJT-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H18ClI2N3O/c19-15-3-1-13(2-4-15)12-23-5-7-24(8-6-23)22-11-14-9-16(20)10-17(21)18(14)25/h1-4,9-11,25H,5-8,12H2/b22-11+.
What are the key properties of 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-4,6-diiodophenol?
2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-4,6-diiodophenol has a molecular weight of 581.62 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-4,6-diiodophenol is sourced from PubChem (CID 135400215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).