1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

C24H35IN4O3 — CID 111645541

About 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111645541) has the molecular formula C24H35IN4O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111645541
• Molecular Formula: C24H35IN4O3
• Molecular Weight: 554.47 g/mol
• Exact Mass: 554.18
• IUPAC Name: 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OCc2ccccn2)cc1)NCCCOCC1CCOC1.I
• InChI: InChI=1S/C24H34N4O3.HI/c1-2-25-24(27-13-5-14-29-17-21-11-15-30-18-21)28-16-20-7-9-23(10-8-20)31-19-22-6-3-4-12-26-22;/h3-4,6-10,12,21H,2,5,11,13-19H2,1H3,(H2,25,27,28);1H
• InChIKey: SHGBDHWOCZCFSO-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 77.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	3.78
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-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111645541) is 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCc2ccccn2)cc1)NCCCOCC1CCOC1.I.

What is the InChIKey of 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is SHGBDHWOCZCFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.HI/c1-2-25-24(27-13-5-14-29-17-21-11-15-30-18-21)28-16-20-7-9-23(10-8-20)31-19-22-6-3-4-12-26-22;/h3-4,6-10,12,21H,2,5,11,13-19H2,1H3,(H2,25,27,28);1H.

What are the key properties of 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 554.47 g/mol, XLogP of 3.78, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111645541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).