1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C19H34IN3O3 — CID 111354793

About 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111354793) has the molecular formula C19H34IN3O3 and a molecular weight of 479.40 g/mol. Its IUPAC name is 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111354793
• Molecular Formula: C19H34IN3O3
• Molecular Weight: 479.40 g/mol
• Exact Mass: 479.16
• IUPAC Name: 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCCCN/C(=N\CCCOCC1CCCO1)NCCc1ccco1.I
• InChI: InChI=1S/C19H33N3O3.HI/c1-2-3-10-20-19(22-12-9-17-7-4-14-24-17)21-11-6-13-23-16-18-8-5-15-25-18;/h4,7,14,18H,2-3,5-6,8-13,15-16H2,1H3,(H2,20,21,22);1H
• InChIKey: OFBWWMRIJRJEOG-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 68.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.40
LogP ≤ 5	3.36
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-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111354793) is 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCCCN/C(=N\CCCOCC1CCCO1)NCCc1ccco1.I.

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

The InChIKey is OFBWWMRIJRJEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3.HI/c1-2-3-10-20-19(22-12-9-17-7-4-14-24-17)21-11-6-13-23-16-18-8-5-15-25-18;/h4,7,14,18H,2-3,5-6,8-13,15-16H2,1H3,(H2,20,21,22);1H.

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

1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 479.40 g/mol, XLogP of 3.36, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111354793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).