2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine;hydroiodide

C24H34FIN4O3 — CID 111992784

About 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine;hydroiodide

2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 111992784) has the molecular formula C24H34FIN4O3 and a molecular weight of 572.46 g/mol. Its IUPAC name is 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine;hydroiodide
• PubChem CID: 111992784
• Molecular Formula: C24H34FIN4O3
• Molecular Weight: 572.46 g/mol
• Exact Mass: 572.17
• IUPAC Name: 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1cc(OC)ccc1OC)NC1CCN(c2cccc(F)c2)CC1.I
• InChI: InChI=1S/C24H33FN4O3.HI/c1-4-26-24(27-16-22(30)21-15-20(31-2)8-9-23(21)32-3)28-18-10-12-29(13-11-18)19-7-5-6-17(25)14-19;/h5-9,14-15,18,22,30H,4,10-13,16H2,1-3H3,(H2,26,27,28);1H
• InChIKey: AXYFUVVHSNAFRG-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 78.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.46
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine;hydroiodide (CID 111992784) is 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1cc(OC)ccc1OC)NC1CCN(c2cccc(F)c2)CC1.I.

What is the InChIKey of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine;hydroiodide?

The InChIKey is AXYFUVVHSNAFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O3.HI/c1-4-26-24(27-16-22(30)21-15-20(31-2)8-9-23(21)32-3)28-18-10-12-29(13-11-18)19-7-5-6-17(25)14-19;/h5-9,14-15,18,22,30H,4,10-13,16H2,1-3H3,(H2,26,27,28);1H.

What are the key properties of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine;hydroiodide?

2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 572.46 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 111992784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).