1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide

C21H26F2IN3O2 — CID 111562517

About 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide

1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111562517) has the molecular formula C21H26F2IN3O2 and a molecular weight of 517.36 g/mol. Its IUPAC name is 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111562517
• Molecular Formula: C21H26F2IN3O2
• Molecular Weight: 517.36 g/mol
• Exact Mass: 517.10
• IUPAC Name: 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc2c(c1)CCO2)NCc1cccc(OCC(F)F)c1.I
• InChI: InChI=1S/C21H25F2N3O2.HI/c1-24-21(25-9-7-15-5-6-19-17(11-15)8-10-27-19)26-13-16-3-2-4-18(12-16)28-14-20(22)23;/h2-6,11-12,20H,7-10,13-14H2,1H3,(H2,24,25,26);1H
• InChIKey: WHBRIUNAFXBDGQ-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.36
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111562517) is 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc2c(c1)CCO2)NCc1cccc(OCC(F)F)c1.I.

What is the InChIKey of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is WHBRIUNAFXBDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O2.HI/c1-24-21(25-9-7-15-5-6-19-17(11-15)8-10-27-19)26-13-16-3-2-4-18(12-16)28-14-20(22)23;/h2-6,11-12,20H,7-10,13-14H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide?

1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 517.36 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111562517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).