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

C23H33F2IN4O2 — CID 109395235

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

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide (PubChem CID 109395235) has the molecular formula C23H33F2IN4O2 and a molecular weight of 562.44 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
• PubChem CID: 109395235
• Molecular Formula: C23H33F2IN4O2
• Molecular Weight: 562.44 g/mol
• Exact Mass: 562.16
• IUPAC Name: 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
• SMILES: CC/N=C(\NC1CCN(c2ccccc2OC(F)F)C1)NC1C2CCOC2C12CCC2.I
• InChI: InChI=1S/C23H32F2N4O2.HI/c1-2-26-22(28-19-16-9-13-30-20(16)23(19)10-5-11-23)27-15-8-12-29(14-15)17-6-3-4-7-18(17)31-21(24)25;/h3-4,6-7,15-16,19-21H,2,5,8-14H2,1H3,(H2,26,27,28);1H
• InChIKey: DDOMTRXGWKNZCG-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.44
LogP ≤ 5	4.00
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 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?

The IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide (CID 109395235) is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide.

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

The canonical SMILES for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide is CC/N=C(\NC1CCN(c2ccccc2OC(F)F)C1)NC1C2CCOC2C12CCC2.I.

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

The InChIKey is DDOMTRXGWKNZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N4O2.HI/c1-2-26-22(28-19-16-9-13-30-20(16)23(19)10-5-11-23)27-15-8-12-29(14-15)17-6-3-4-7-18(17)31-21(24)25;/h3-4,6-7,15-16,19-21H,2,5,8-14H2,1H3,(H2,26,27,28);1H.

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

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide has a molecular weight of 562.44 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide is sourced from PubChem (CID 109395235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).