4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide

C22H32FIN4O3 — CID 110053685

About 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide

4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 110053685) has the molecular formula C22H32FIN4O3 and a molecular weight of 546.43 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 110053685
• Molecular Formula: C22H32FIN4O3
• Molecular Weight: 546.43 g/mol
• Exact Mass: 546.15
• IUPAC Name: 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: COCC/N=C(\NCCc1ccco1)N1CCN(Cc2ccc(OC)c(F)c2)CC1.I
• InChI: InChI=1S/C22H31FN4O3.HI/c1-28-15-9-25-22(24-8-7-19-4-3-14-30-19)27-12-10-26(11-13-27)17-18-5-6-21(29-2)20(23)16-18;/h3-6,14,16H,7-13,15,17H2,1-2H3,(H,24,25);1H
• InChIKey: YZYKDHAVFXCZTP-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 62.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.43
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide (CID 110053685) is 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide is COCC/N=C(\NCCc1ccco1)N1CCN(Cc2ccc(OC)c(F)c2)CC1.I.

What is the InChIKey of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is YZYKDHAVFXCZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O3.HI/c1-28-15-9-25-22(24-8-7-19-4-3-14-30-19)27-12-10-26(11-13-27)17-18-5-6-21(29-2)20(23)16-18;/h3-6,14,16H,7-13,15,17H2,1-2H3,(H,24,25);1H.

What are the key properties of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide?

4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 546.43 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110053685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).