1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide

C21H29FIN5O2 — CID 111837879

About 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide (PubChem CID 111837879) has the molecular formula C21H29FIN5O2 and a molecular weight of 529.40 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
• PubChem CID: 111837879
• Molecular Formula: C21H29FIN5O2
• Molecular Weight: 529.40 g/mol
• Exact Mass: 529.14
• IUPAC Name: 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCCOc1cccnc1)NCC(c1ccc(F)cc1)N1CCOCC1.I
• InChI: InChI=1S/C21H28FN5O2.HI/c1-23-21(25-9-12-29-19-3-2-8-24-15-19)26-16-20(27-10-13-28-14-11-27)17-4-6-18(22)7-5-17;/h2-8,15,20H,9-14,16H2,1H3,(H2,23,25,26);1H
• InChIKey: WYEYVPMJDLYLMU-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.40
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide (CID 111837879) is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide is C/N=C(\NCCOc1cccnc1)NCC(c1ccc(F)cc1)N1CCOCC1.I.

What is the InChIKey of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?

The InChIKey is WYEYVPMJDLYLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2.HI/c1-23-21(25-9-12-29-19-3-2-8-24-15-19)26-16-20(27-10-13-28-14-11-27)17-4-6-18(22)7-5-17;/h2-8,15,20H,9-14,16H2,1H3,(H2,23,25,26);1H.

What are the key properties of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide has a molecular weight of 529.40 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111837879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).