1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C22H31FIN5O — CID 111396098

About 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111396098) has the molecular formula C22H31FIN5O and a molecular weight of 527.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111396098
• Molecular Formula: C22H31FIN5O
• Molecular Weight: 527.43 g/mol
• Exact Mass: 527.16
• IUPAC Name: 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCCc1cccc(F)c1.I
• InChI: InChI=1S/C22H30FN5O.HI/c1-3-24-22(25-10-9-18-5-4-6-20(23)13-18)27-15-19-7-8-21(26-14-19)28-11-12-29-17(2)16-28;/h4-8,13-14,17H,3,9-12,15-16H2,1-2H3,(H2,24,25,27);1H
• InChIKey: RNTBUJSWTBXWOT-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.43
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
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-[2-(3-fluorophenyl)ethyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111396098) is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCCc1cccc(F)c1.I.

What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is RNTBUJSWTBXWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O.HI/c1-3-24-22(25-10-9-18-5-4-6-20(23)13-18)27-15-19-7-8-21(26-14-19)28-11-12-29-17(2)16-28;/h4-8,13-14,17H,3,9-12,15-16H2,1-2H3,(H2,24,25,27);1H.

What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 527.43 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111396098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).