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

C21H34FIN4O — CID 111990604

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

1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide (PubChem CID 111990604) has the molecular formula C21H34FIN4O and a molecular weight of 504.43 g/mol. Its IUPAC name is 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
• PubChem CID: 111990604
• Molecular Formula: C21H34FIN4O
• Molecular Weight: 504.43 g/mol
• Exact Mass: 504.18
• IUPAC Name: 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1ccccc1F)NC1CCN(C2CCCC2)CC1.I
• InChI: InChI=1S/C21H33FN4O.HI/c1-2-23-21(24-15-20(27)18-9-5-6-10-19(18)22)25-16-11-13-26(14-12-16)17-7-3-4-8-17;/h5-6,9-10,16-17,20,27H,2-4,7-8,11-15H2,1H3,(H2,23,24,25);1H
• InChIKey: KNWFGPRNQUNYKW-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 59.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.43
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide (CID 111990604) is 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccccc1F)NC1CCN(C2CCCC2)CC1.I.

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

The InChIKey is KNWFGPRNQUNYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O.HI/c1-2-23-21(24-15-20(27)18-9-5-6-10-19(18)22)25-16-11-13-26(14-12-16)17-7-3-4-8-17;/h5-6,9-10,16-17,20,27H,2-4,7-8,11-15H2,1H3,(H2,23,24,25);1H.

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

1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide has a molecular weight of 504.43 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide is sourced from PubChem (CID 111990604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).