N-[(5-bromofuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

C21H26BrN3O5 — CID 2318407

About N-[(5-bromofuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

N-[(5-bromofuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (PubChem CID 2318407) has the molecular formula C21H26BrN3O5 and a molecular weight of 480.36 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[(5-bromofuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
• PubChem CID: 2318407
• Molecular Formula: C21H26BrN3O5
• Molecular Weight: 480.36 g/mol
• Exact Mass: 479.11
• IUPAC Name: N-[(5-bromofuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
• SMILES: CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NN=Cc2ccc(Br)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C21H26BrN3O5/c1-20(2,3)13-21(4,5)14-6-8-17(16(10-14)25(27)28)29-12-19(26)24-23-11-15-7-9-18(22)30-15/h6-11H,12-13H2,1-5H3,(H,24,26)
• InChIKey: VOLAFZYPFIZLDB-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.36
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The IUPAC name of N-[(5-bromofuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (CID 2318407) is N-[(5-bromofuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

What is the SMILES notation for N-[(5-bromofuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The canonical SMILES for N-[(5-bromofuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NN=Cc2ccc(Br)o2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[(5-bromofuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The InChIKey is VOLAFZYPFIZLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O5/c1-20(2,3)13-21(4,5)14-6-8-17(16(10-14)25(27)28)29-12-19(26)24-23-11-15-7-9-18(22)30-15/h6-11H,12-13H2,1-5H3,(H,24,26).

What are the key properties of N-[(5-bromofuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

N-[(5-bromofuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide has a molecular weight of 480.36 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-bromofuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 2318407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).