1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C22H31IN4O2 — CID 119152358

About 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 119152358) has the molecular formula C22H31IN4O2 and a molecular weight of 510.42 g/mol. Its IUPAC name is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 119152358
• Molecular Formula: C22H31IN4O2
• Molecular Weight: 510.42 g/mol
• Exact Mass: 510.15
• IUPAC Name: 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1coc(-c2ccccc2)n1)NC1C2CCCOC2C1(C)C.I
• InChI: InChI=1S/C22H30N4O2.HI/c1-4-23-21(26-18-17-11-8-12-27-19(17)22(18,2)3)24-13-16-14-28-20(25-16)15-9-6-5-7-10-15;/h5-7,9-10,14,17-19H,4,8,11-13H2,1-3H3,(H2,23,24,26);1H
• InChIKey: OGGBZZWNTNPCKG-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	4.22
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-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 119152358) is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NC1C2CCCOC2C1(C)C.I.

What is the InChIKey of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is OGGBZZWNTNPCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.HI/c1-4-23-21(26-18-17-11-8-12-27-19(17)22(18,2)3)24-13-16-14-28-20(25-16)15-9-6-5-7-10-15;/h5-7,9-10,14,17-19H,4,8,11-13H2,1-3H3,(H2,23,24,26);1H.

What are the key properties of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119152358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).