2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide

C21H22BrIN4O5 — CID 124544308

About 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide (PubChem CID 124544308) has the molecular formula C21H22BrIN4O5 and a molecular weight of 617.24 g/mol. Its IUPAC name is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
• PubChem CID: 124544308
• Molecular Formula: C21H22BrIN4O5
• Molecular Weight: 617.24 g/mol
• Exact Mass: 615.98
• IUPAC Name: 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
• SMILES: CCOc1c(I)cc(/C=N\NC(=O)COc2nc(C)c(Br)c(COC)c2C#N)cc1OC
• InChI: InChI=1S/C21H22BrIN4O5/c1-5-31-20-16(23)6-13(7-17(20)30-4)9-25-27-18(28)11-32-21-14(8-24)15(10-29-3)19(22)12(2)26-21/h6-7,9H,5,10-11H2,1-4H3,(H,27,28)/b25-9-
• InChIKey: BIMSWYTXVYEWEP-MWYAZZEHSA-N
• XLogP: 3.71
• TPSA: 115.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.24
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide (CID 124544308) is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide is CCOc1c(I)cc(/C=N\NC(=O)COc2nc(C)c(Br)c(COC)c2C#N)cc1OC.

What is the InChIKey of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide?

The InChIKey is BIMSWYTXVYEWEP-MWYAZZEHSA-N. The full InChI is InChI=1S/C21H22BrIN4O5/c1-5-31-20-16(23)6-13(7-17(20)30-4)9-25-27-18(28)11-32-21-14(8-24)15(10-29-3)19(22)12(2)26-21/h6-7,9H,5,10-11H2,1-4H3,(H,27,28)/b25-9-.

What are the key properties of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide?

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 617.24 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 124544308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).