4-[2-[[benzyl(ethoxy)phosphoryl]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C20H23BrFN6O4P — CID 155524514

About 4-[2-[[benzyl(ethoxy)phosphoryl]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-[2-[[benzyl(ethoxy)phosphoryl]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155524514) has the molecular formula C20H23BrFN6O4P and a molecular weight of 541.32 g/mol. Its IUPAC name is 4-[2-[[benzyl(ethoxy)phosphoryl]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[2-[[benzyl(ethoxy)phosphoryl]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 155524514
• Molecular Formula: C20H23BrFN6O4P
• Molecular Weight: 541.32 g/mol
• Exact Mass: 540.07
• IUPAC Name: 4-[2-[[benzyl(ethoxy)phosphoryl]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CCOP(=O)(Cc1ccccc1)NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
• InChI: InChI=1S/C20H23BrFN6O4P/c1-2-31-33(30,13-14-6-4-3-5-7-14)24-11-10-23-19-18(27-32-28-19)20(26-29)25-15-8-9-17(22)16(21)12-15/h3-9,12,29H,2,10-11,13H2,1H3,(H,23,28)(H,24,30)(H,25,26)
• InChIKey: DTXLIPZCPNFSSX-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 133.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.32
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[benzyl(ethoxy)phosphoryl]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of 4-[2-[[benzyl(ethoxy)phosphoryl]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 155524514) is 4-[2-[[benzyl(ethoxy)phosphoryl]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for 4-[2-[[benzyl(ethoxy)phosphoryl]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for 4-[2-[[benzyl(ethoxy)phosphoryl]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is CCOP(=O)(Cc1ccccc1)NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.

What is the InChIKey of 4-[2-[[benzyl(ethoxy)phosphoryl]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is DTXLIPZCPNFSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN6O4P/c1-2-31-33(30,13-14-6-4-3-5-7-14)24-11-10-23-19-18(27-32-28-19)20(26-29)25-15-8-9-17(22)16(21)12-15/h3-9,12,29H,2,10-11,13H2,1H3,(H,23,28)(H,24,30)(H,25,26).

What are the key properties of 4-[2-[[benzyl(ethoxy)phosphoryl]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

4-[2-[[benzyl(ethoxy)phosphoryl]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 541.32 g/mol, XLogP of 4.46, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[benzyl(ethoxy)phosphoryl]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155524514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).