N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[4-[[methoxy(methyl)phosphoryl]amino]butylamino]-1,2,5-oxadiazole-3-carboximidamide

C15H21BrFN6O4P — CID 155511770

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[4-[[methoxy(methyl)phosphoryl]amino]butylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[4-[[methoxy(methyl)phosphoryl]amino]butylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155511770) has the molecular formula C15H21BrFN6O4P and a molecular weight of 479.25 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[4-[[methoxy(methyl)phosphoryl]amino]butylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[4-[[methoxy(methyl)phosphoryl]amino]butylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 155511770
• Molecular Formula: C15H21BrFN6O4P
• Molecular Weight: 479.25 g/mol
• Exact Mass: 478.05
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[4-[[methoxy(methyl)phosphoryl]amino]butylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: COP(C)(=O)NCCCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
• InChI: InChI=1S/C15H21BrFN6O4P/c1-26-28(2,25)19-8-4-3-7-18-14-13(22-27-23-14)15(21-24)20-10-5-6-12(17)11(16)9-10/h5-6,9,24H,3-4,7-8H2,1-2H3,(H,18,23)(H,19,25)(H,20,21)
• InChIKey: VPZIQYMEUIFNFK-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 133.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.25
LogP ≤ 5	3.28
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)-N-hydroxy-4-[4-[[methoxy(methyl)phosphoryl]amino]butylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[4-[[methoxy(methyl)phosphoryl]amino]butylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 155511770) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[4-[[methoxy(methyl)phosphoryl]amino]butylamino]-1,2,5-oxadiazole-3-carboximidamide.

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

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[4-[[methoxy(methyl)phosphoryl]amino]butylamino]-1,2,5-oxadiazole-3-carboximidamide is COP(C)(=O)NCCCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.

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

The InChIKey is VPZIQYMEUIFNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN6O4P/c1-26-28(2,25)19-8-4-3-7-18-14-13(22-27-23-14)15(21-24)20-10-5-6-12(17)11(16)9-10/h5-6,9,24H,3-4,7-8H2,1-2H3,(H,18,23)(H,19,25)(H,20,21).

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[4-[[methoxy(methyl)phosphoryl]amino]butylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 479.25 g/mol, XLogP of 3.28, 10 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)-N-hydroxy-4-[4-[[methoxy(methyl)phosphoryl]amino]butylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155511770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).