N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide

C18H22BrFN8O3 — CID 146427677

About N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide

N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide (PubChem CID 146427677) has the molecular formula C18H22BrFN8O3 and a molecular weight of 497.33 g/mol. Its IUPAC name is N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide
• PubChem CID: 146427677
• Molecular Formula: C18H22BrFN8O3
• Molecular Weight: 497.33 g/mol
• Exact Mass: 496.10
• IUPAC Name: N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide
• SMILES: N/C(=N\CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC(=O)C1CCC1
• InChI: InChI=1S/C18H22BrFN8O3/c19-12-9-11(5-6-13(12)20)24-16(26-30)14-15(28-31-27-14)22-7-2-8-23-18(21)25-17(29)10-3-1-4-10/h5-6,9-10,30H,1-4,7-8H2,(H,22,28)(H,24,26)(H3,21,23,25,29)
• InChIKey: HJGJPNUNJGPIDD-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 163.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.33
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide?

The IUPAC name of N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide (CID 146427677) is N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide.

What is the SMILES notation for N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide?

The canonical SMILES for N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide is N/C(=N\CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC(=O)C1CCC1.

What is the InChIKey of N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide?

The InChIKey is HJGJPNUNJGPIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN8O3/c19-12-9-11(5-6-13(12)20)24-16(26-30)14-15(28-31-27-14)22-7-2-8-23-18(21)25-17(29)10-3-1-4-10/h5-6,9-10,30H,1-4,7-8H2,(H,22,28)(H,24,26)(H3,21,23,25,29).

What are the key properties of N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide?

N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide has a molecular weight of 497.33 g/mol, XLogP of 2.06, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide is sourced from PubChem (CID 146427677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).