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

C21H36IN3O4 — CID 109461589

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

1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 109461589) has the molecular formula C21H36IN3O4 and a molecular weight of 521.44 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 109461589
• Molecular Formula: C21H36IN3O4
• Molecular Weight: 521.44 g/mol
• Exact Mass: 521.18
• IUPAC Name: 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCOCC1CCOC1)Nc1cccc(OCCCOC)c1.I
• InChI: InChI=1S/C21H35N3O4.HI/c1-3-22-21(23-10-5-12-26-16-18-9-14-27-17-18)24-19-7-4-8-20(15-19)28-13-6-11-25-2;/h4,7-8,15,18H,3,5-6,9-14,16-17H2,1-2H3,(H2,22,23,24);1H
• InChIKey: VAAZJDBNPJACCN-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 73.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.44
LogP ≤ 5	3.54
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-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (CID 109461589) is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCOC1)Nc1cccc(OCCCOC)c1.I.

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

The InChIKey is VAAZJDBNPJACCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4.HI/c1-3-22-21(23-10-5-12-26-16-18-9-14-27-17-18)24-19-7-4-8-20(15-19)28-13-6-11-25-2;/h4,7-8,15,18H,3,5-6,9-14,16-17H2,1-2H3,(H2,22,23,24);1H.

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

1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 521.44 g/mol, XLogP of 3.54, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109461589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).