4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol

C18H18Br2N4O2 — CID 136766508

IUPAC4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N\N1CCN(/N=C/c2cc(Br)ccc2O)CC1
InChIInChI=1S/C18H18Br2N4O2/c19-15-1-3-17(25)13(9-15)11-21-23-5-7-24(8-6-23)22-12-14-10-16(20)2-4-18(14)26/h1-4,9-12,25-26H,5-8H2/b21-11-,22-12+
InChIKeyKTINSALFHKIECZ-ZCJKAFFOSA-N
MW482.18 g/mol
LogP3.61
Rot. Bonds4

About 4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol

4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol (PubChem CID 136766508) has the molecular formula C18H18Br2N4O2 and a molecular weight of 482.18 g/mol. Its IUPAC name is 4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol
PubChem CID136766508
Molecular FormulaC18H18Br2N4O2
Molecular Weight482.18 g/mol
Exact Mass479.98
IUPAC Name4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N\N1CCN(/N=C/c2cc(Br)ccc2O)CC1
InChIInChI=1S/C18H18Br2N4O2/c19-15-1-3-17(25)13(9-15)11-21-23-5-7-24(8-6-23)22-12-14-10-16(20)2-4-18(14)26/h1-4,9-12,25-26H,5-8H2/b21-11-,22-12+
InChIKeyKTINSALFHKIECZ-ZCJKAFFOSA-N
XLogP3.61
TPSA71.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.18
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol
CID 135936131
4-bromo-2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 2141908
2-[(E)-[4-[(Z)-(2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol
CID 136766507
4-bromo-2-[(Z)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol
CID 135844835
4-bromo-2-[(E)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenol
CID 135692380
4-[(E)-[4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]benzene-1,3-diol
CID 136795193
4-bromo-2-[(Z)-carbazol-9-yliminomethyl]phenol
CID 136846388
4-chloro-2-[(E)-morpholin-4-yliminomethyl]phenol
CID 135842388
2,4-dibromo-6-(piperidin-1-yliminomethyl)phenol
CID 135709522
2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol
CID 135675989
4-bromo-2-[(4-hydroxycyclohexyl)iminomethyl]phenol
CID 135595528
4-bromo-2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]phenol
CID 23471173

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol (CID 136766508) is 4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol is Oc1ccc(Br)cc1/C=N\N1CCN(/N=C/c2cc(Br)ccc2O)CC1.
What is the InChIKey of 4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol?
The InChIKey is KTINSALFHKIECZ-ZCJKAFFOSA-N. The full InChI is InChI=1S/C18H18Br2N4O2/c19-15-1-3-17(25)13(9-15)11-21-23-5-7-24(8-6-23)22-12-14-10-16(20)2-4-18(14)26/h1-4,9-12,25-26H,5-8H2/b21-11-,22-12+.
What are the key properties of 4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol?
4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol has a molecular weight of 482.18 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 136766508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).