N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C21H28FIN4O3 — CID 111166886

About N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111166886) has the molecular formula C21H28FIN4O3 and a molecular weight of 530.38 g/mol. Its IUPAC name is N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111166886
• Molecular Formula: C21H28FIN4O3
• Molecular Weight: 530.38 g/mol
• Exact Mass: 530.12
• IUPAC Name: N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCCCOc1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1.I
• InChI: InChI=1S/C21H27FN4O3.HI/c1-23-21(24-10-2-3-15-28-18-8-6-17(22)7-9-18)26-13-11-25(12-14-26)20(27)19-5-4-16-29-19;/h4-9,16H,2-3,10-15H2,1H3,(H,23,24);1H
• InChIKey: JBEAGWJSJOZUIP-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.38
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111166886) is N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCOc1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1.I.

What is the InChIKey of N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is JBEAGWJSJOZUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3.HI/c1-23-21(24-10-2-3-15-28-18-8-6-17(22)7-9-18)26-13-11-25(12-14-26)20(27)19-5-4-16-29-19;/h4-9,16H,2-3,10-15H2,1H3,(H,23,24);1H.

What are the key properties of N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 530.38 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111166886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).