(E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine

C20H25BrN3O+ — CID 6899953

IUPAC(E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
SMILESCOc1ccc(Br)cc1/C=N/N1CC[NH+](Cc2ccc(C)cc2)CC1
InChIInChI=1S/C20H24BrN3O/c1-16-3-5-17(6-4-16)15-23-9-11-24(12-10-23)22-14-18-13-19(21)7-8-20(18)25-2/h3-8,13-14H,9-12,15H2,1-2H3/p+1/b22-14+
InChIKeyRKZJFUXKNHEQMN-HYARGMPZSA-O
MW403.34 g/mol
LogP2.50
Rot. Bonds5

About (E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine

(E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine (PubChem CID 6899953) has the molecular formula C20H25BrN3O+ and a molecular weight of 403.34 g/mol. Its IUPAC name is (E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
PubChem CID6899953
Molecular FormulaC20H25BrN3O+
Molecular Weight403.34 g/mol
Exact Mass402.12
IUPAC Name(E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
SMILESCOc1ccc(Br)cc1/C=N/N1CC[NH+](Cc2ccc(C)cc2)CC1
InChIInChI=1S/C20H24BrN3O/c1-16-3-5-17(6-4-16)15-23-9-11-24(12-10-23)22-14-18-13-19(21)7-8-20(18)25-2/h3-8,13-14H,9-12,15H2,1-2H3/p+1/b22-14+
InChIKeyRKZJFUXKNHEQMN-HYARGMPZSA-O
XLogP2.50
TPSA29.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine with MolForge

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
CID 1361858
(E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6895199
(E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6893865
(E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine
CID 6879368
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(2,5-dimethoxyphenyl)methanimine
CID 6861806
1-(5-bromo-2-methoxyphenyl)-N-(4-phenylpiperazin-1-yl)methanimine
CID 1185111
(E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6880210
(Z)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-(2,4,5-trimethoxyphenyl)methanimine
CID 6105625
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine
CID 6861747
1-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628488
N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine
CID 2180308
N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine
CID 2139353

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine?
The IUPAC name of (E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine (CID 6899953) is (E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine.
What is the SMILES notation for (E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine?
The canonical SMILES for (E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine is COc1ccc(Br)cc1/C=N/N1CC[NH+](Cc2ccc(C)cc2)CC1.
What is the InChIKey of (E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine?
The InChIKey is RKZJFUXKNHEQMN-HYARGMPZSA-O. The full InChI is InChI=1S/C20H24BrN3O/c1-16-3-5-17(6-4-16)15-23-9-11-24(12-10-23)22-14-18-13-19(21)7-8-20(18)25-2/h3-8,13-14H,9-12,15H2,1-2H3/p+1/b22-14+.
What are the key properties of (E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine?
(E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine has a molecular weight of 403.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine is sourced from PubChem (CID 6899953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).