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

C18H18Br2ClN3O — CID 135544857

IUPAC2,4-dibromo-6-[(E)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESOc1c(Br)cc(Br)cc1/C=N/N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H18Br2ClN3O/c19-15-9-14(18(25)16(20)10-15)11-22-24-7-5-23(6-8-24)12-13-3-1-2-4-17(13)21/h1-4,9-11,25H,5-8,12H2/b22-11+
InChIKeyGELYPTKPTZJGSX-SSDVNMTOSA-N
MW487.62 g/mol
LogP4.72
Rot. Bonds4

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

2,4-dibromo-6-[(E)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol (PubChem CID 135544857) has the molecular formula C18H18Br2ClN3O and a molecular weight of 487.62 g/mol. Its IUPAC name is 2,4-dibromo-6-[(E)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[(E)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
PubChem CID135544857
Molecular FormulaC18H18Br2ClN3O
Molecular Weight487.62 g/mol
Exact Mass484.95
IUPAC Name2,4-dibromo-6-[(E)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESOc1c(Br)cc(Br)cc1/C=N/N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H18Br2ClN3O/c19-15-9-14(18(25)16(20)10-15)11-22-24-7-5-23(6-8-24)12-13-3-1-2-4-17(13)21/h1-4,9-11,25H,5-8,12H2/b22-11+
InChIKeyGELYPTKPTZJGSX-SSDVNMTOSA-N
XLogP4.72
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.72
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(E)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 2,4-dibromo-6-[(E)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol (CID 135544857) is 2,4-dibromo-6-[(E)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[(E)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[(E)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol is Oc1c(Br)cc(Br)cc1/C=N/N1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of 2,4-dibromo-6-[(E)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The InChIKey is GELYPTKPTZJGSX-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H18Br2ClN3O/c19-15-9-14(18(25)16(20)10-15)11-22-24-7-5-23(6-8-24)12-13-3-1-2-4-17(13)21/h1-4,9-11,25H,5-8,12H2/b22-11+.
What are the key properties of 2,4-dibromo-6-[(E)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
2,4-dibromo-6-[(E)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol has a molecular weight of 487.62 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(E)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 135544857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).