2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide

C18H16Br2N4O4 — CID 137171995

About 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide

2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 137171995) has the molecular formula C18H16Br2N4O4 and a molecular weight of 512.16 g/mol. Its IUPAC name is 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 137171995
• Molecular Formula: C18H16Br2N4O4
• Molecular Weight: 512.16 g/mol
• Exact Mass: 509.95
• IUPAC Name: 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
• SMILES: COCc1cc(C)nc(OCC(=O)N/N=C\c2cc(Br)cc(Br)c2O)c1C#N
• InChI: InChI=1S/C18H16Br2N4O4/c1-10-3-12(8-27-2)14(6-21)18(23-10)28-9-16(25)24-22-7-11-4-13(19)5-15(20)17(11)26/h3-5,7,26H,8-9H2,1-2H3,(H,24,25)/b22-7-
• InChIKey: YIBJFXPKPBLLQN-HOEBFWFUSA-N
• XLogP: 3.17
• TPSA: 116.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.16
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (CID 137171995) is 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is COCc1cc(C)nc(OCC(=O)N/N=C\c2cc(Br)cc(Br)c2O)c1C#N.

What is the InChIKey of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?

The InChIKey is YIBJFXPKPBLLQN-HOEBFWFUSA-N. The full InChI is InChI=1S/C18H16Br2N4O4/c1-10-3-12(8-27-2)14(6-21)18(23-10)28-9-16(25)24-22-7-11-4-13(19)5-15(20)17(11)26/h3-5,7,26H,8-9H2,1-2H3,(H,24,25)/b22-7-.

What are the key properties of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?

2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 512.16 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137171995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).