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

C23H34FIN4O3 — CID 110054851

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

1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 110054851) has the molecular formula C23H34FIN4O3 and a molecular weight of 560.45 g/mol. Its IUPAC name is 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
• PubChem CID: 110054851
• Molecular Formula: C23H34FIN4O3
• Molecular Weight: 560.45 g/mol
• Exact Mass: 560.17
• IUPAC Name: 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
• SMILES: COCC/N=C(\NCCc1ccco1)NC1CCN(Cc2ccc(OC)c(F)c2)CC1.I
• InChI: InChI=1S/C23H33FN4O3.HI/c1-29-15-11-26-23(25-10-7-20-4-3-14-31-20)27-19-8-12-28(13-9-19)17-18-5-6-22(30-2)21(24)16-18;/h3-6,14,16,19H,7-13,15,17H2,1-2H3,(H2,25,26,27);1H
• InChIKey: DCFZLRBQKFCLOF-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.45
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
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 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide?

The IUPAC name of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide (CID 110054851) is 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide is COCC/N=C(\NCCc1ccco1)NC1CCN(Cc2ccc(OC)c(F)c2)CC1.I.

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

The InChIKey is DCFZLRBQKFCLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O3.HI/c1-29-15-11-26-23(25-10-7-20-4-3-14-31-20)27-19-8-12-28(13-9-19)17-18-5-6-22(30-2)21(24)16-18;/h3-6,14,16,19H,7-13,15,17H2,1-2H3,(H2,25,26,27);1H.

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

1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 560.45 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 110054851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).