N-[(E)-(3-bromo-5-methoxyphenyl)methylideneamino]-4-imidazol-1-ylaniline

C17H15BrN4O — CID 23106693

IUPACN-[(E)-(3-bromo-5-methoxyphenyl)methylideneamino]-4-imidazol-1-ylaniline
SMILESCOc1cc(Br)cc(/C=N/Nc2ccc(-n3ccnc3)cc2)c1
InChIInChI=1S/C17H15BrN4O/c1-23-17-9-13(8-14(18)10-17)11-20-21-15-2-4-16(5-3-15)22-7-6-19-12-22/h2-12,21H,1H3/b20-11+
InChIKeyTWULUSDVTVGWMG-RGVLZGJSSA-N
MW371.24 g/mol
LogP4.09
Rot. Bonds5

About N-[(E)-(3-bromo-5-methoxyphenyl)methylideneamino]-4-imidazol-1-ylaniline

N-[(E)-(3-bromo-5-methoxyphenyl)methylideneamino]-4-imidazol-1-ylaniline (PubChem CID 23106693) has the molecular formula C17H15BrN4O and a molecular weight of 371.24 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-methoxyphenyl)methylideneamino]-4-imidazol-1-ylaniline.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-methoxyphenyl)methylideneamino]-4-imidazol-1-ylaniline
PubChem CID23106693
Molecular FormulaC17H15BrN4O
Molecular Weight371.24 g/mol
Exact Mass370.04
IUPAC NameN-[(E)-(3-bromo-5-methoxyphenyl)methylideneamino]-4-imidazol-1-ylaniline
SMILESCOc1cc(Br)cc(/C=N/Nc2ccc(-n3ccnc3)cc2)c1
InChIInChI=1S/C17H15BrN4O/c1-23-17-9-13(8-14(18)10-17)11-20-21-15-2-4-16(5-3-15)22-7-6-19-12-22/h2-12,21H,1H3/b20-11+
InChIKeyTWULUSDVTVGWMG-RGVLZGJSSA-N
XLogP4.09
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3,4-dimethoxy-5-methylphenyl)methylideneamino]-4-imidazol-1-ylaniline
CID 142947750
(E)-1-(4-imidazol-1-ylphenyl)-N-methoxymethanimine
CID 58835268
N-(3,5-dimethoxyphenyl)-2-(4-imidazol-1-ylphenoxy)acetamide
CID 4881019
(E)-3-(4-imidazol-1-ylphenyl)-N-[(6-methoxynaphthalen-2-yl)methyl]prop-2-enamide
CID 41200443
4-bromo-N-[(E)-(4-pyrazol-1-ylphenyl)methylideneamino]aniline
CID 155805956
(E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92675033
2-(2,5-dimethoxyphenyl)-N-(4-imidazol-1-ylphenyl)acetamide
CID 78845002
methyl 2-bromo-4-imidazol-1-ylbenzoate
CID 131555290
4-fluoro-N-[(3-methoxyphenyl)methylideneamino]aniline
CID 3406513
4-(4-imidazol-1-ylphenyl)-N-(4-methoxyphenyl)-1,3-oxazol-2-amine
CID 58910566
4-imidazol-1-yl-2-methylaniline
CID 14450260
N-(4-imidazol-1-ylphenyl)acetamide
CID 16761727

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-methoxyphenyl)methylideneamino]-4-imidazol-1-ylaniline?
The IUPAC name of N-[(E)-(3-bromo-5-methoxyphenyl)methylideneamino]-4-imidazol-1-ylaniline (CID 23106693) is N-[(E)-(3-bromo-5-methoxyphenyl)methylideneamino]-4-imidazol-1-ylaniline.
What is the SMILES notation for N-[(E)-(3-bromo-5-methoxyphenyl)methylideneamino]-4-imidazol-1-ylaniline?
The canonical SMILES for N-[(E)-(3-bromo-5-methoxyphenyl)methylideneamino]-4-imidazol-1-ylaniline is COc1cc(Br)cc(/C=N/Nc2ccc(-n3ccnc3)cc2)c1.
What is the InChIKey of N-[(E)-(3-bromo-5-methoxyphenyl)methylideneamino]-4-imidazol-1-ylaniline?
The InChIKey is TWULUSDVTVGWMG-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H15BrN4O/c1-23-17-9-13(8-14(18)10-17)11-20-21-15-2-4-16(5-3-15)22-7-6-19-12-22/h2-12,21H,1H3/b20-11+.
What are the key properties of N-[(E)-(3-bromo-5-methoxyphenyl)methylideneamino]-4-imidazol-1-ylaniline?
N-[(E)-(3-bromo-5-methoxyphenyl)methylideneamino]-4-imidazol-1-ylaniline has a molecular weight of 371.24 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-methoxyphenyl)methylideneamino]-4-imidazol-1-ylaniline is sourced from PubChem (CID 23106693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).