2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C20H27FIN3O3 — CID 110051675

About 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110051675) has the molecular formula C20H27FIN3O3 and a molecular weight of 503.36 g/mol. Its IUPAC name is 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110051675
• Molecular Formula: C20H27FIN3O3
• Molecular Weight: 503.36 g/mol
• Exact Mass: 503.11
• IUPAC Name: 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
• SMILES: COc1cc(F)cc(C/N=C(\NCCc2ccco2)NCC2CCCO2)c1.I
• InChI: InChI=1S/C20H26FN3O3.HI/c1-25-19-11-15(10-16(21)12-19)13-23-20(24-14-18-5-3-9-27-18)22-7-6-17-4-2-8-26-17;/h2,4,8,10-12,18H,3,5-7,9,13-14H2,1H3,(H2,22,23,24);1H
• InChIKey: BGSRNSBLQOZNCN-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 68.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.36
LogP ≤ 5	3.50
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-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 110051675) is 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is COc1cc(F)cc(C/N=C(\NCCc2ccco2)NCC2CCCO2)c1.I.

What is the InChIKey of 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is BGSRNSBLQOZNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3.HI/c1-25-19-11-15(10-16(21)12-19)13-23-20(24-14-18-5-3-9-27-18)22-7-6-17-4-2-8-26-17;/h2,4,8,10-12,18H,3,5-7,9,13-14H2,1H3,(H2,22,23,24);1H.

What are the key properties of 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?

2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 503.36 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110051675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).