1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide

C22H32FIN4O2 — CID 110054385

About 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide

1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 110054385) has the molecular formula C22H32FIN4O2 and a molecular weight of 530.43 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
• PubChem CID: 110054385
• Molecular Formula: C22H32FIN4O2
• Molecular Weight: 530.43 g/mol
• Exact Mass: 530.16
• IUPAC Name: 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
• SMILES: COCC/N=C(\NCCc1ccco1)NC1CCN(Cc2ccc(F)cc2)CC1.I
• InChI: InChI=1S/C22H31FN4O2.HI/c1-28-16-12-25-22(24-11-8-21-3-2-15-29-21)26-20-9-13-27(14-10-20)17-18-4-6-19(23)7-5-18;/h2-7,15,20H,8-14,16-17H2,1H3,(H2,24,25,26);1H
• InChIKey: DRBRKGZRGADGAO-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.43
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
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 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide?

The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide (CID 110054385) is 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide is COCC/N=C(\NCCc1ccco1)NC1CCN(Cc2ccc(F)cc2)CC1.I.

What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide?

The InChIKey is DRBRKGZRGADGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2.HI/c1-28-16-12-25-22(24-11-8-21-3-2-15-29-21)26-20-9-13-27(14-10-20)17-18-4-6-19(23)7-5-18;/h2-7,15,20H,8-14,16-17H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide?

1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 530.43 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 110054385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).