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

C16H23BrFN6O4P — CID 155514339

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

N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(propyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155514339) has the molecular formula C16H23BrFN6O4P and a molecular weight of 493.27 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(propyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(propyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 155514339
• Molecular Formula: C16H23BrFN6O4P
• Molecular Weight: 493.27 g/mol
• Exact Mass: 492.07
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(propyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CCCP(=O)(NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)OCC
• InChI: InChI=1S/C16H23BrFN6O4P/c1-3-9-29(26,27-4-2)20-8-7-19-15-14(23-28-24-15)16(22-25)21-11-5-6-13(18)12(17)10-11/h5-6,10,25H,3-4,7-9H2,1-2H3,(H,19,24)(H,20,26)(H,21,22)
• InChIKey: JGULHMRDPBPKRM-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 133.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.27
LogP ≤ 5	3.67
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 N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(propyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(propyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 155514339) is N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(propyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

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

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

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

The InChIKey is JGULHMRDPBPKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFN6O4P/c1-3-9-29(26,27-4-2)20-8-7-19-15-14(23-28-24-15)16(22-25)21-11-5-6-13(18)12(17)10-11/h5-6,10,25H,3-4,7-9H2,1-2H3,(H,19,24)(H,20,26)(H,21,22).

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

N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(propyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 493.27 g/mol, XLogP of 3.67, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(propyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155514339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).