N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide

C25H25BrN2O4 — CID 19190864

IUPACN-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(C)c(C)c2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C25H25BrN2O4/c1-17-9-10-21(11-18(17)2)31-16-24(29)28-27-14-20-12-22(26)25(23(13-20)30-3)32-15-19-7-5-4-6-8-19/h4-14H,15-16H2,1-3H3,(H,28,29)/b27-14+
InChIKeyDTWINIVKMINHPY-MZJWZYIUSA-N
MW497.39 g/mol
LogP5.18
Rot. Bonds9

About N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide

N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide (PubChem CID 19190864) has the molecular formula C25H25BrN2O4 and a molecular weight of 497.39 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
PubChem CID19190864
Molecular FormulaC25H25BrN2O4
Molecular Weight497.39 g/mol
Exact Mass496.10
IUPAC NameN-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(C)c(C)c2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C25H25BrN2O4/c1-17-9-10-21(11-18(17)2)31-16-24(29)28-27-14-20-12-22(26)25(23(13-20)30-3)32-15-19-7-5-4-6-8-19/h4-14H,15-16H2,1-3H3,(H,28,29)/b27-14+
InChIKeyDTWINIVKMINHPY-MZJWZYIUSA-N
XLogP5.18
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 55.18
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

2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19183354
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3407013
1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
CID 96883969
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 96883251
N-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 9316108
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 4540303
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 5163742
N-[(E)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-phenylacetamide
CID 59185880
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 19190629
N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylsulfanylacetamide
CID 126191692
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 5393475

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide?
The IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide (CID 19190864) is N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide?
The canonical SMILES for N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide is COc1cc(/C=N/NC(=O)COc2ccc(C)c(C)c2)cc(Br)c1OCc1ccccc1.
What is the InChIKey of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide?
The InChIKey is DTWINIVKMINHPY-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H25BrN2O4/c1-17-9-10-21(11-18(17)2)31-16-24(29)28-27-14-20-12-22(26)25(23(13-20)30-3)32-15-19-7-5-4-6-8-19/h4-14H,15-16H2,1-3H3,(H,28,29)/b27-14+.
What are the key properties of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide?
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide has a molecular weight of 497.39 g/mol, XLogP of 5.18, 9 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]-2-(3,4-dimethylphenoxy)acetamide is sourced from PubChem (CID 19190864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).