N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline

C22H21BrN2O3 — CID 110508918

IUPACN-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline
SMILESCOc1ccc(N/N=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C22H21BrN2O3/c1-26-19-10-8-18(9-11-19)25-24-14-17-12-20(23)22(21(13-17)27-2)28-15-16-6-4-3-5-7-16/h3-14,25H,15H2,1-2H3/b24-14+
InChIKeySVZYYSGNZKDQKQ-ZVHZXABRSA-N
MW441.33 g/mol
LogP5.49
Rot. Bonds8

About N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline

N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline (PubChem CID 110508918) has the molecular formula C22H21BrN2O3 and a molecular weight of 441.33 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline
PubChem CID110508918
Molecular FormulaC22H21BrN2O3
Molecular Weight441.33 g/mol
Exact Mass440.07
IUPAC NameN-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline
SMILESCOc1ccc(N/N=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C22H21BrN2O3/c1-26-19-10-8-18(9-11-19)25-24-14-17-12-20(23)22(21(13-17)27-2)28-15-16-6-4-3-5-7-16/h3-14,25H,15H2,1-2H3/b24-14+
InChIKeySVZYYSGNZKDQKQ-ZVHZXABRSA-N
XLogP5.49
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.33
LogP ≤ 55.49
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-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126054819
1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
CID 96883969
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059948
methyl 2-[2-bromo-6-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
CID 169383445
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126103627
1-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-ethoxyphenyl)methanimine
CID 126222022
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 96883251
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 19190864
N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 5218424
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]methanamine
CID 110340974
1-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2-methylphenyl)methanimine
CID 126224885

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline?
The IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline (CID 110508918) is N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline.
What is the SMILES notation for N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline?
The canonical SMILES for N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline is COc1ccc(N/N=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline?
The InChIKey is SVZYYSGNZKDQKQ-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H21BrN2O3/c1-26-19-10-8-18(9-11-19)25-24-14-17-12-20(23)22(21(13-17)27-2)28-15-16-6-4-3-5-7-16/h3-14,25H,15H2,1-2H3/b24-14+.
What are the key properties of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline?
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline has a molecular weight of 441.33 g/mol, XLogP of 5.49, 8 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-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline is sourced from PubChem (CID 110508918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).