2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide

C25H24Br2N2O4 — CID 19183354

IUPAC2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2c(C)cc(Br)cc2C)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C25H24Br2N2O4/c1-16-9-20(26)10-17(2)24(16)33-15-23(30)29-28-13-19-11-21(27)25(22(12-19)31-3)32-14-18-7-5-4-6-8-18/h4-13H,14-15H2,1-3H3,(H,29,30)/b28-13+
InChIKeyURNNJPBPIUOGOV-XODNFHPESA-N
MW576.29 g/mol
LogP5.95
Rot. Bonds9

About 2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide

2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 19183354) has the molecular formula C25H24Br2N2O4 and a molecular weight of 576.29 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID19183354
Molecular FormulaC25H24Br2N2O4
Molecular Weight576.29 g/mol
Exact Mass574.01
IUPAC Name2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2c(C)cc(Br)cc2C)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C25H24Br2N2O4/c1-16-9-20(26)10-17(2)24(16)33-15-23(30)29-28-13-19-11-21(27)25(22(12-19)31-3)32-14-18-7-5-4-6-8-18/h4-13H,14-15H2,1-3H3,(H,29,30)/b28-13+
InChIKeyURNNJPBPIUOGOV-XODNFHPESA-N
XLogP5.95
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.29
LogP ≤ 55.95
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]-2-(3,4-dimethylphenoxy)acetamide
CID 19190864
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-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-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylsulfanylacetamide
CID 126191692
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 19190612
N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 126190473
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126337604

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (CID 19183354) is 2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)COc2c(C)cc(Br)cc2C)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is URNNJPBPIUOGOV-XODNFHPESA-N. The full InChI is InChI=1S/C25H24Br2N2O4/c1-16-9-20(26)10-17(2)24(16)33-15-23(30)29-28-13-19-11-21(27)25(22(12-19)31-3)32-14-18-7-5-4-6-8-18/h4-13H,14-15H2,1-3H3,(H,29,30)/b28-13+.
What are the key properties of 2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 576.29 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 19183354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).