1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide

C22H39IN4O2 — CID 109394260

About 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide

1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide (PubChem CID 109394260) has the molecular formula C22H39IN4O2 and a molecular weight of 518.48 g/mol. Its IUPAC name is 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
• PubChem CID: 109394260
• Molecular Formula: C22H39IN4O2
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.21
• IUPAC Name: 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
• SMILES: CCC(CC)C(=O)N1CCC(N/C(=N\C)NC2C3CCOC3C23CCC3)CC1.I
• InChI: InChI=1S/C22H38N4O2.HI/c1-4-15(5-2)20(27)26-12-7-16(8-13-26)24-21(23-3)25-18-17-9-14-28-19(17)22(18)10-6-11-22;/h15-19H,4-14H2,1-3H3,(H2,23,24,25);1H
• InChIKey: KHMWGSNLAPVGCE-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	3.15
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-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?

The IUPAC name of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide (CID 109394260) is 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide.

What is the SMILES notation for 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?

The canonical SMILES for 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide is CCC(CC)C(=O)N1CCC(N/C(=N\C)NC2C3CCOC3C23CCC3)CC1.I.

What is the InChIKey of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?

The InChIKey is KHMWGSNLAPVGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2.HI/c1-4-15(5-2)20(27)26-12-7-16(8-13-26)24-21(23-3)25-18-17-9-14-28-19(17)22(18)10-6-11-22;/h15-19H,4-14H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?

1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide has a molecular weight of 518.48 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide is sourced from PubChem (CID 109394260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).