2-(2-bromo-4,6-dimethylphenoxy)-N-(pyridin-4-ylmethylideneamino)acetamide

C16H16BrN3O2 — CID 28628688

IUPAC2-(2-bromo-4,6-dimethylphenoxy)-N-(pyridin-4-ylmethylideneamino)acetamide
SMILESCc1cc(C)c(OCC(=O)NN=Cc2ccncc2)c(Br)c1
InChIInChI=1S/C16H16BrN3O2/c1-11-7-12(2)16(14(17)8-11)22-10-15(21)20-19-9-13-3-5-18-6-4-13/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyCSHWDQJSZXKUMO-UHFFFAOYSA-N
MW362.23 g/mol
LogP2.99
Rot. Bonds5

About 2-(2-bromo-4,6-dimethylphenoxy)-N-(pyridin-4-ylmethylideneamino)acetamide

2-(2-bromo-4,6-dimethylphenoxy)-N-(pyridin-4-ylmethylideneamino)acetamide (PubChem CID 28628688) has the molecular formula C16H16BrN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 2-(2-bromo-4,6-dimethylphenoxy)-N-(pyridin-4-ylmethylideneamino)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4,6-dimethylphenoxy)-N-(pyridin-4-ylmethylideneamino)acetamide
PubChem CID28628688
Molecular FormulaC16H16BrN3O2
Molecular Weight362.23 g/mol
Exact Mass361.04
IUPAC Name2-(2-bromo-4,6-dimethylphenoxy)-N-(pyridin-4-ylmethylideneamino)acetamide
SMILESCc1cc(C)c(OCC(=O)NN=Cc2ccncc2)c(Br)c1
InChIInChI=1S/C16H16BrN3O2/c1-11-7-12(2)16(14(17)8-11)22-10-15(21)20-19-9-13-3-5-18-6-4-13/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyCSHWDQJSZXKUMO-UHFFFAOYSA-N
XLogP2.99
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,6-dibromo-4-methylphenoxy)-N-[(4-hydroxyphenyl)methylideneamino]acetamide
CID 1034891
2-(2,6-dimethylphenoxy)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 3296653
2-(2-bromo-4,6-dimethylphenoxy)-N-[(4-hydroxy-3-iodophenyl)methylideneamino]acetamide
CID 3928116
2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135644402
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]acetamide
CID 135716591
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135881814
2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide
CID 5434198
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 28628696
2-(2,6-dibromo-4-methylphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 136815939
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 135822484
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide
CID 38052163
2-(2-bromo-4-methylphenoxy)-N-[[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 5087700

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,6-dimethylphenoxy)-N-(pyridin-4-ylmethylideneamino)acetamide?
The IUPAC name of 2-(2-bromo-4,6-dimethylphenoxy)-N-(pyridin-4-ylmethylideneamino)acetamide (CID 28628688) is 2-(2-bromo-4,6-dimethylphenoxy)-N-(pyridin-4-ylmethylideneamino)acetamide.
What is the SMILES notation for 2-(2-bromo-4,6-dimethylphenoxy)-N-(pyridin-4-ylmethylideneamino)acetamide?
The canonical SMILES for 2-(2-bromo-4,6-dimethylphenoxy)-N-(pyridin-4-ylmethylideneamino)acetamide is Cc1cc(C)c(OCC(=O)NN=Cc2ccncc2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4,6-dimethylphenoxy)-N-(pyridin-4-ylmethylideneamino)acetamide?
The InChIKey is CSHWDQJSZXKUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2/c1-11-7-12(2)16(14(17)8-11)22-10-15(21)20-19-9-13-3-5-18-6-4-13/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of 2-(2-bromo-4,6-dimethylphenoxy)-N-(pyridin-4-ylmethylideneamino)acetamide?
2-(2-bromo-4,6-dimethylphenoxy)-N-(pyridin-4-ylmethylideneamino)acetamide has a molecular weight of 362.23 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,6-dimethylphenoxy)-N-(pyridin-4-ylmethylideneamino)acetamide is sourced from PubChem (CID 28628688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).