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

C25H23BrN4O4 — CID 124544307

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

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 124544307) has the molecular formula C25H23BrN4O4 and a molecular weight of 523.39 g/mol. Its IUPAC name is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
• PubChem CID: 124544307
• Molecular Formula: C25H23BrN4O4
• Molecular Weight: 523.39 g/mol
• Exact Mass: 522.09
• IUPAC Name: 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
• SMILES: COCc1c(Br)c(C)nc(OCC(=O)N/N=C\c2cccc(OCc3ccccc3)c2)c1C#N
• InChI: InChI=1S/C25H23BrN4O4/c1-17-24(26)22(15-32-2)21(12-27)25(29-17)34-16-23(31)30-28-13-19-9-6-10-20(11-19)33-14-18-7-4-3-5-8-18/h3-11,13H,14-16H2,1-2H3,(H,30,31)/b28-13-
• InChIKey: GSZKJFKFUWLVBP-QDTIIGTASA-N
• XLogP: 4.28
• TPSA: 105.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.39
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide (CID 124544307) is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide is COCc1c(Br)c(C)nc(OCC(=O)N/N=C\c2cccc(OCc3ccccc3)c2)c1C#N.

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

The InChIKey is GSZKJFKFUWLVBP-QDTIIGTASA-N. The full InChI is InChI=1S/C25H23BrN4O4/c1-17-24(26)22(15-32-2)21(12-27)25(29-17)34-16-23(31)30-28-13-19-9-6-10-20(11-19)33-14-18-7-4-3-5-8-18/h3-11,13H,14-16H2,1-2H3,(H,30,31)/b28-13-.

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

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 523.39 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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)-(3-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 124544307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).