1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide

C22H31FIN5O2 — CID 111678391

About 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111678391) has the molecular formula C22H31FIN5O2 and a molecular weight of 543.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111678391
• Molecular Formula: C22H31FIN5O2
• Molecular Weight: 543.43 g/mol
• Exact Mass: 543.15
• IUPAC Name: 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1N1CCOCC1)NCC(C)Oc1ccc(F)cc1.I
• InChI: InChI=1S/C22H30FN5O2.HI/c1-3-24-22(26-15-17(2)30-20-8-6-19(23)7-9-20)27-16-18-5-4-10-25-21(18)28-11-13-29-14-12-28;/h4-10,17H,3,11-16H2,1-2H3,(H2,24,26,27);1H
• InChIKey: NWUQCRIOPFXMNP-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.43
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
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 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111678391) is 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1N1CCOCC1)NCC(C)Oc1ccc(F)cc1.I.

What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is NWUQCRIOPFXMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2.HI/c1-3-24-22(26-15-17(2)30-20-8-6-19(23)7-9-20)27-16-18-5-4-10-25-21(18)28-11-13-29-14-12-28;/h4-10,17H,3,11-16H2,1-2H3,(H2,24,26,27);1H.

What are the key properties of 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 543.43 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111678391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).