2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide

C21H30F2IN3O2 — CID 109406723

About 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide

2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide (PubChem CID 109406723) has the molecular formula C21H30F2IN3O2 and a molecular weight of 521.39 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
• PubChem CID: 109406723
• Molecular Formula: C21H30F2IN3O2
• Molecular Weight: 521.39 g/mol
• Exact Mass: 521.14
• IUPAC Name: 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1OC(F)F)NC1C2CCOC2C12CCCC2.I
• InChI: InChI=1S/C21H29F2N3O2.HI/c1-2-24-20(25-13-14-7-3-4-8-16(14)28-19(22)23)26-17-15-9-12-27-18(15)21(17)10-5-6-11-21;/h3-4,7-8,15,17-19H,2,5-6,9-13H2,1H3,(H2,24,25,26);1H
• InChIKey: XTYSFCOXRAHZCS-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.39
LogP ≤ 5	4.31
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 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?

The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide (CID 109406723) is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide.

What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?

The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC(F)F)NC1C2CCOC2C12CCCC2.I.

What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?

The InChIKey is XTYSFCOXRAHZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O2.HI/c1-2-24-20(25-13-14-7-3-4-8-16(14)28-19(22)23)26-17-15-9-12-27-18(15)21(17)10-5-6-11-21;/h3-4,7-8,15,17-19H,2,5-6,9-13H2,1H3,(H2,24,25,26);1H.

What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?

2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide has a molecular weight of 521.39 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide is sourced from PubChem (CID 109406723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).