4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol

C19H22BrN3O2 — CID 135895133

IUPAC4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc(/C=N\N2CCN(Cc3ccccc3)CC2)cc(Br)c1O
InChIInChI=1S/C19H22BrN3O2/c1-25-18-12-16(11-17(20)19(18)24)13-21-23-9-7-22(8-10-23)14-15-5-3-2-4-6-15/h2-6,11-13,24H,7-10,14H2,1H3/b21-13-
InChIKeyRCRKJWVWBSRZSP-BKUYFWCQSA-N
MW404.31 g/mol
LogP3.32
Rot. Bonds5

About 4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol

4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol (PubChem CID 135895133) has the molecular formula C19H22BrN3O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol.

Molecular Properties

Compound Name4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol
PubChem CID135895133
Molecular FormulaC19H22BrN3O2
Molecular Weight404.31 g/mol
Exact Mass403.09
IUPAC Name4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc(/C=N\N2CCN(Cc3ccccc3)CC2)cc(Br)c1O
InChIInChI=1S/C19H22BrN3O2/c1-25-18-12-16(11-17(20)19(18)24)13-21-23-9-7-22(8-10-23)14-15-5-3-2-4-6-15/h2-6,11-13,24H,7-10,14H2,1H3/b21-13-
InChIKeyRCRKJWVWBSRZSP-BKUYFWCQSA-N
XLogP3.32
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-bromo-6-methoxy-4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenol
CID 135576721
(Z)-N-(4-benzylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)methanimine
CID 5413985
2-bromo-6-methoxy-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride
CID 135676125
2-bromo-6-methoxy-4-(piperidin-1-yliminomethyl)phenol
CID 2345813
2-bromo-4-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-methoxyphenol
CID 135676753
(E)-N-(4-benzylpiperazin-1-yl)-1-(2,4-dimethoxyphenyl)methanimine
CID 6887175
N-(4-benzylpiperazin-1-yl)-1-(2,5-dimethoxyphenyl)methanimine
CID 869954
N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)methanimine
CID 1361808
(E)-N-(4-benzylpiperazin-1-yl)-1-(4-bromophenyl)methanimine
CID 5343052
2-methoxy-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 135635783
1-(3-bromo-4-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
CID 1125280
2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 1067956

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol?
The IUPAC name of 4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol (CID 135895133) is 4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol.
What is the SMILES notation for 4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol?
The canonical SMILES for 4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol is COc1cc(/C=N\N2CCN(Cc3ccccc3)CC2)cc(Br)c1O.
What is the InChIKey of 4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol?
The InChIKey is RCRKJWVWBSRZSP-BKUYFWCQSA-N. The full InChI is InChI=1S/C19H22BrN3O2/c1-25-18-12-16(11-17(20)19(18)24)13-21-23-9-7-22(8-10-23)14-15-5-3-2-4-6-15/h2-6,11-13,24H,7-10,14H2,1H3/b21-13-.
What are the key properties of 4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol?
4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol has a molecular weight of 404.31 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol is sourced from PubChem (CID 135895133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).