1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide

C22H38IN3O2 — CID 109464993

About 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide

1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide (PubChem CID 109464993) has the molecular formula C22H38IN3O2 and a molecular weight of 503.47 g/mol. Its IUPAC name is 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
• PubChem CID: 109464993
• Molecular Formula: C22H38IN3O2
• Molecular Weight: 503.47 g/mol
• Exact Mass: 503.20
• IUPAC Name: 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
• SMILES: CCc1ccc(C(C)(C)CN/C(=N/C)NCCCOC2CCOCC2)cc1.I
• InChI: InChI=1S/C22H37N3O2.HI/c1-5-18-7-9-19(10-8-18)22(2,3)17-25-21(23-4)24-13-6-14-27-20-11-15-26-16-12-20;/h7-10,20H,5-6,11-17H2,1-4H3,(H2,23,24,25);1H
• InChIKey: UQSZOYZWGYXMLJ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-ethylphenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide (CID 109464993) is 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide is CCc1ccc(C(C)(C)CN/C(=N/C)NCCCOC2CCOCC2)cc1.I.

What is the InChIKey of 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?

The InChIKey is UQSZOYZWGYXMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2.HI/c1-5-18-7-9-19(10-8-18)22(2,3)17-25-21(23-4)24-13-6-14-27-20-11-15-26-16-12-20;/h7-10,20H,5-6,11-17H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?

1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide has a molecular weight of 503.47 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109464993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).