1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

C22H35IN4O2 — CID 111646379

About 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111646379) has the molecular formula C22H35IN4O2 and a molecular weight of 514.45 g/mol. Its IUPAC name is 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111646379
• Molecular Formula: C22H35IN4O2
• Molecular Weight: 514.45 g/mol
• Exact Mass: 514.18
• IUPAC Name: 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCn1ccc2ccccc21)NCCCOCC1CCOC1.I
• InChI: InChI=1S/C22H34N4O2.HI/c1-2-23-22(25-12-6-15-27-17-19-10-16-28-18-19)24-11-5-13-26-14-9-20-7-3-4-8-21(20)26;/h3-4,7-9,14,19H,2,5-6,10-13,15-18H2,1H3,(H2,23,24,25);1H
• InChIKey: ZRVYWPIWIWVBPG-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 59.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	3.65
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-(3-indol-1-ylpropyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (CID 111646379) is 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCn1ccc2ccccc21)NCCCOCC1CCOC1.I.

What is the InChIKey of 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is ZRVYWPIWIWVBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2.HI/c1-2-23-22(25-12-6-15-27-17-19-10-16-28-18-19)24-11-5-13-26-14-9-20-7-3-4-8-21(20)26;/h3-4,7-9,14,19H,2,5-6,10-13,15-18H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?

1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 514.45 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111646379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).