2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide

C20H22Br2N2O3 — CID 6280107

About 2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide

2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 6280107) has the molecular formula C20H22Br2N2O3 and a molecular weight of 498.22 g/mol. Its IUPAC name is 2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
• PubChem CID: 6280107
• Molecular Formula: C20H22Br2N2O3
• Molecular Weight: 498.22 g/mol
• Exact Mass: 496.00
• IUPAC Name: 2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
• SMILES: COc1cccc(/C=N\NC(=O)COc2c(C(C)C)cc(Br)c(C)c2Br)c1
• InChI: InChI=1S/C20H22Br2N2O3/c1-12(2)16-9-17(21)13(3)19(22)20(16)27-11-18(25)24-23-10-14-6-5-7-15(8-14)26-4/h5-10,12H,11H2,1-4H3,(H,24,25)/b23-10-
• InChIKey: RKBWURKTKQZGGT-RMORIDSASA-N
• XLogP: 5.18
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.22
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide (CID 6280107) is 2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide is COc1cccc(/C=N\NC(=O)COc2c(C(C)C)cc(Br)c(C)c2Br)c1.

What is the InChIKey of 2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide?

The InChIKey is RKBWURKTKQZGGT-RMORIDSASA-N. The full InChI is InChI=1S/C20H22Br2N2O3/c1-12(2)16-9-17(21)13(3)19(22)20(16)27-11-18(25)24-23-10-14-6-5-7-15(8-14)26-4/h5-10,12H,11H2,1-4H3,(H,24,25)/b23-10-.

What are the key properties of 2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide?

2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 498.22 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6280107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).