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

C22H32FIN4O2 — CID 111355227

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

1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111355227) has the molecular formula C22H32FIN4O2 and a molecular weight of 530.43 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111355227
• Molecular Formula: C22H32FIN4O2
• Molecular Weight: 530.43 g/mol
• Exact Mass: 530.16
• IUPAC Name: 1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: Fc1cccc(CCN/C(=N/CCCN2CCOCC2)NCCc2ccco2)c1.I
• InChI: InChI=1S/C22H31FN4O2.HI/c23-20-5-1-4-19(18-20)7-10-25-22(26-11-8-21-6-2-15-29-21)24-9-3-12-27-13-16-28-17-14-27;/h1-2,4-6,15,18H,3,7-14,16-17H2,(H2,24,25,26);1H
• InChIKey: YFLUIBHICLYJBQ-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.43
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111355227) is 1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is Fc1cccc(CCN/C(=N/CCCN2CCOCC2)NCCc2ccco2)c1.I.

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

The InChIKey is YFLUIBHICLYJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2.HI/c23-20-5-1-4-19(18-20)7-10-25-22(26-11-8-21-6-2-15-29-21)24-9-3-12-27-13-16-28-17-14-27;/h1-2,4-6,15,18H,3,7-14,16-17H2,(H2,24,25,26);1H.

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

1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 530.43 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111355227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).