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

C20H28FIN4O2 — CID 111992578

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

1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide (PubChem CID 111992578) has the molecular formula C20H28FIN4O2 and a molecular weight of 502.37 g/mol. Its IUPAC name is 1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
• PubChem CID: 111992578
• Molecular Formula: C20H28FIN4O2
• Molecular Weight: 502.37 g/mol
• Exact Mass: 502.12
• IUPAC Name: 1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1ccco1)NC1CCN(c2cccc(F)c2)CC1.I
• InChI: InChI=1S/C20H27FN4O2.HI/c1-2-22-20(23-14-18(26)19-7-4-12-27-19)24-16-8-10-25(11-9-16)17-6-3-5-15(21)13-17;/h3-7,12-13,16,18,26H,2,8-11,14H2,1H3,(H2,22,23,24);1H
• InChIKey: NEMQNFMCDUTATK-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 73.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.37
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide (CID 111992578) is 1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccco1)NC1CCN(c2cccc(F)c2)CC1.I.

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

The InChIKey is NEMQNFMCDUTATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2.HI/c1-2-22-20(23-14-18(26)19-7-4-12-27-19)24-16-8-10-25(11-9-16)17-6-3-5-15(21)13-17;/h3-7,12-13,16,18,26H,2,8-11,14H2,1H3,(H2,22,23,24);1H.

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

1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide has a molecular weight of 502.37 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide is sourced from PubChem (CID 111992578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).