1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide

C24H32IN3O — CID 109392523

About 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide (PubChem CID 109392523) has the molecular formula C24H32IN3O and a molecular weight of 505.44 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide
• PubChem CID: 109392523
• Molecular Formula: C24H32IN3O
• Molecular Weight: 505.44 g/mol
• Exact Mass: 505.16
• IUPAC Name: 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccccc1)c1ccccc1)NCCC1=CCOCC1.I
• InChI: InChI=1S/C24H31N3O.HI/c1-2-25-24(26-16-13-20-14-17-28-18-15-20)27-19-23(21-9-5-3-6-10-21)22-11-7-4-8-12-22;/h3-12,14,23H,2,13,15-19H2,1H3,(H2,25,26,27);1H
• InChIKey: DLQXYHXJQXABEW-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 45.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.44
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide (CID 109392523) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1)c1ccccc1)NCCC1=CCOCC1.I.

What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide?

The InChIKey is DLQXYHXJQXABEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O.HI/c1-2-25-24(26-16-13-20-14-17-28-18-15-20)27-19-23(21-9-5-3-6-10-21)22-11-7-4-8-12-22;/h3-12,14,23H,2,13,15-19H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide?

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide has a molecular weight of 505.44 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109392523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).