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

C22H31FIN3O3 — CID 110057489

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

2-[2-(3-fluorophenoxy)butyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 110057489) has the molecular formula C22H31FIN3O3 and a molecular weight of 531.41 g/mol. Its IUPAC name is 2-[2-(3-fluorophenoxy)butyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(3-fluorophenoxy)butyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110057489
• Molecular Formula: C22H31FIN3O3
• Molecular Weight: 531.41 g/mol
• Exact Mass: 531.14
• IUPAC Name: 2-[2-(3-fluorophenoxy)butyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCC(C/N=C(\NCCc1ccco1)NCC1CCOC1)Oc1cccc(F)c1.I
• InChI: InChI=1S/C22H30FN3O3.HI/c1-2-19(29-21-6-3-5-18(23)13-21)15-26-22(25-14-17-9-12-27-16-17)24-10-8-20-7-4-11-28-20;/h3-7,11,13,17,19H,2,8-10,12,14-16H2,1H3,(H2,24,25,26);1H
• InChIKey: DAZKYPZBYJMXFH-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 68.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.41
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[2-(3-fluorophenoxy)butyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 2-[2-(3-fluorophenoxy)butyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 110057489) is 2-[2-(3-fluorophenoxy)butyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(3-fluorophenoxy)butyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCC(C/N=C(\NCCc1ccco1)NCC1CCOC1)Oc1cccc(F)c1.I.

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

The InChIKey is DAZKYPZBYJMXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3.HI/c1-2-19(29-21-6-3-5-18(23)13-21)15-26-22(25-14-17-9-12-27-16-17)24-10-8-20-7-4-11-28-20;/h3-7,11,13,17,19H,2,8-10,12,14-16H2,1H3,(H2,24,25,26);1H.

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

2-[2-(3-fluorophenoxy)butyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 531.41 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-fluorophenoxy)butyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110057489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).