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

C20H23Br2N3O — CID 135517092

IUPAC2,4-dibromo-6-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESCc1ccc(CN2CCN(/N=C/c3cc(Br)cc(Br)c3O)CC2)c(C)c1
InChIInChI=1S/C20H23Br2N3O/c1-14-3-4-16(15(2)9-14)13-24-5-7-25(8-6-24)23-12-17-10-18(21)11-19(22)20(17)26/h3-4,9-12,26H,5-8,13H2,1-2H3/b23-12+
InChIKeyDOEKYFOIVSMARJ-FSJBWODESA-N
MW481.23 g/mol
LogP4.69
Rot. Bonds4

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

2,4-dibromo-6-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol (PubChem CID 135517092) has the molecular formula C20H23Br2N3O and a molecular weight of 481.23 g/mol. Its IUPAC name is 2,4-dibromo-6-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
PubChem CID135517092
Molecular FormulaC20H23Br2N3O
Molecular Weight481.23 g/mol
Exact Mass479.02
IUPAC Name2,4-dibromo-6-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESCc1ccc(CN2CCN(/N=C/c3cc(Br)cc(Br)c3O)CC2)c(C)c1
InChIInChI=1S/C20H23Br2N3O/c1-14-3-4-16(15(2)9-14)13-24-5-7-25(8-6-24)23-12-17-10-18(21)11-19(22)20(17)26/h3-4,9-12,26H,5-8,13H2,1-2H3/b23-12+
InChIKeyDOEKYFOIVSMARJ-FSJBWODESA-N
XLogP4.69
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.23
LogP ≤ 54.69
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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Related Compounds

2,4-Dibromo-6-(((4-(4-methylbenzyl)-1-piperazinyl)imino)methyl)phenol
CID 135498007
4-Bromo-2-(((4-(4-methylbenzyl)-1-piperazinyl)imino)methyl)phenol
CID 135501759
4-Bromo-2-(((4-(1-naphthylmethyl)-1-piperazinyl)imino)methyl)phenol
CID 135519231
2-{[(E)-4-Benzyl-piperazin-1-ylimino]-methyl}-4,6-dibromo-phenol
CID 135517127
2-[(4-Benzyl-1-piperazinyl)methyl]-4,6-dibromophenol
CID 1376462
2-{[(4-Benzyl-1-piperazinyl)imino]methyl}-4-bromophenol
CID 135501777
2-[({4-[(2,4-Dimethylphenyl)methyl]piperazin-1-YL}imino)methyl]phenol
CID 879214
2,4-Dibromo-6-[[[4-(phenylmethyl)-1-piperazinyl]amino]methylidene]-1-cyclohexa-2,4-dienone
CID 1544274
2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 135583279
2-{[(4-Benzylpiperazin-1-yl)imino]methyl}-4-bromophenol
CID 1351357
4-Bromo-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 1358502
4-Bromo-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol
CID 1361705

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 2,4-dibromo-6-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol (CID 135517092) is 2,4-dibromo-6-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol is Cc1ccc(CN2CCN(/N=C/c3cc(Br)cc(Br)c3O)CC2)c(C)c1.
What is the InChIKey of 2,4-dibromo-6-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The InChIKey is DOEKYFOIVSMARJ-FSJBWODESA-N. The full InChI is InChI=1S/C20H23Br2N3O/c1-14-3-4-16(15(2)9-14)13-24-5-7-25(8-6-24)23-12-17-10-18(21)11-19(22)20(17)26/h3-4,9-12,26H,5-8,13H2,1-2H3/b23-12+.
What are the key properties of 2,4-dibromo-6-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
2,4-dibromo-6-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol has a molecular weight of 481.23 g/mol, XLogP of 4.69, 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-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 135517092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).