2-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C22H30F2IN3O4 — CID 110058857

About 2-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110058857) has the molecular formula C22H30F2IN3O4 and a molecular weight of 565.40 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110058857
• Molecular Formula: C22H30F2IN3O4
• Molecular Weight: 565.40 g/mol
• Exact Mass: 565.12
• IUPAC Name: 2-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
• SMILES: CCOc1cccc(C/N=C(\NCCc2ccco2)NCC2CCCO2)c1OC(F)F.I
• InChI: InChI=1S/C22H29F2N3O4.HI/c1-2-28-19-9-3-6-16(20(19)31-21(23)24)14-26-22(27-15-18-8-5-13-30-18)25-11-10-17-7-4-12-29-17;/h3-4,6-7,9,12,18,21H,2,5,8,10-11,13-15H2,1H3,(H2,25,26,27);1H
• InChIKey: VRLROJXVMTXMQC-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 77.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.40
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 2-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 110058857) is 2-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCOc1cccc(C/N=C(\NCCc2ccco2)NCC2CCCO2)c1OC(F)F.I.

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

The InChIKey is VRLROJXVMTXMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O4.HI/c1-2-28-19-9-3-6-16(20(19)31-21(23)24)14-26-22(27-15-18-8-5-13-30-18)25-11-10-17-7-4-12-29-17;/h3-4,6-7,9,12,18,21H,2,5,8,10-11,13-15H2,1H3,(H2,25,26,27);1H.

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

2-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 565.40 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110058857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).