1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide

C22H38FIN4O2 — CID 111652151

About 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide

1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111652151) has the molecular formula C22H38FIN4O2 and a molecular weight of 536.47 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
• PubChem CID: 111652151
• Molecular Formula: C22H38FIN4O2
• Molecular Weight: 536.47 g/mol
• Exact Mass: 536.20
• IUPAC Name: 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)NCCN(C)CCCOC.I
• InChI: InChI=1S/C22H37FN4O2.HI/c1-4-24-21(25-11-13-27(2)12-6-14-28-3)26-18-22(9-15-29-16-10-22)19-7-5-8-20(23)17-19;/h5,7-8,17H,4,6,9-16,18H2,1-3H3,(H2,24,25,26);1H
• InChIKey: JZCWWJVXDCZVGY-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.47
LogP ≤ 5	3.02
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-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide (CID 111652151) is 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)NCCN(C)CCCOC.I.

What is the InChIKey of 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?

The InChIKey is JZCWWJVXDCZVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37FN4O2.HI/c1-4-24-21(25-11-13-27(2)12-6-14-28-3)26-18-22(9-15-29-16-10-22)19-7-5-8-20(23)17-19;/h5,7-8,17H,4,6,9-16,18H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?

1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 536.47 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111652151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).