1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide

C24H33IN4O2 — CID 109403843

About 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide

1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide (PubChem CID 109403843) has the molecular formula C24H33IN4O2 and a molecular weight of 536.46 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
• PubChem CID: 109403843
• Molecular Formula: C24H33IN4O2
• Molecular Weight: 536.46 g/mol
• Exact Mass: 536.16
• IUPAC Name: 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NC1C2CCOC2C12CCCC2.I
• InChI: InChI=1S/C24H32N4O2.HI/c1-3-25-23(28-20-19-10-13-29-21(19)24(20)11-4-5-12-24)26-14-18-15-30-22(27-18)17-8-6-16(2)7-9-17;/h6-9,15,19-21H,3-5,10-14H2,1-2H3,(H2,25,26,28);1H
• InChIKey: YRCUJDSOKVPAAL-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	4.67
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-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide (CID 109403843) is 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide is CCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NC1C2CCOC2C12CCCC2.I.

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

The InChIKey is YRCUJDSOKVPAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2.HI/c1-3-25-23(28-20-19-10-13-29-21(19)24(20)11-4-5-12-24)26-14-18-15-30-22(27-18)17-8-6-16(2)7-9-17;/h6-9,15,19-21H,3-5,10-14H2,1-2H3,(H2,25,26,28);1H.

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

1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide is sourced from PubChem (CID 109403843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).