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

C24H34FIN4O — CID 111829820

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

1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111829820) has the molecular formula C24H34FIN4O and a molecular weight of 540.47 g/mol. Its IUPAC name is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111829820
• Molecular Formula: C24H34FIN4O
• Molecular Weight: 540.47 g/mol
• Exact Mass: 540.18
• IUPAC Name: 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1F)NCC1(NC(C)c2ccccc2)CCOCC1.I
• InChI: InChI=1S/C24H33FN4O.HI/c1-3-26-23(27-17-21-11-7-8-12-22(21)25)28-18-24(13-15-30-16-14-24)29-19(2)20-9-5-4-6-10-20;/h4-12,19,29H,3,13-18H2,1-2H3,(H2,26,27,28);1H
• InChIKey: JCRITPNWUJEWHZ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 57.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.47
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-2-[(2-fluorophenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide (CID 111829820) is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1F)NCC1(NC(C)c2ccccc2)CCOCC1.I.

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

The InChIKey is JCRITPNWUJEWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O.HI/c1-3-26-23(27-17-21-11-7-8-12-22(21)25)28-18-24(13-15-30-16-14-24)29-19(2)20-9-5-4-6-10-20;/h4-12,19,29H,3,13-18H2,1-2H3,(H2,26,27,28);1H.

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

1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 540.47 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111829820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).