2-[2-(3-chlorophenyl)-2-hydroxyethyl]-1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethylguanidine;hydroiodide

C20H31ClIN3O2 — CID 119153146

About 2-[2-(3-chlorophenyl)-2-hydroxyethyl]-1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethylguanidine;hydroiodide

2-[2-(3-chlorophenyl)-2-hydroxyethyl]-1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethylguanidine;hydroiodide (PubChem CID 119153146) has the molecular formula C20H31ClIN3O2 and a molecular weight of 507.84 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-hydroxyethyl]-1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(3-chlorophenyl)-2-hydroxyethyl]-1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethylguanidine;hydroiodide
• PubChem CID: 119153146
• Molecular Formula: C20H31ClIN3O2
• Molecular Weight: 507.84 g/mol
• Exact Mass: 507.11
• IUPAC Name: 2-[2-(3-chlorophenyl)-2-hydroxyethyl]-1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1cccc(Cl)c1)NC1C2CCCOC2C1(C)C.I
• InChI: InChI=1S/C20H30ClN3O2.HI/c1-4-22-19(23-12-16(25)13-7-5-8-14(21)11-13)24-17-15-9-6-10-26-18(15)20(17,2)3;/h5,7-8,11,15-18,25H,4,6,9-10,12H2,1-3H3,(H2,22,23,24);1H
• InChIKey: AJKAGZNZLVYNCV-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 65.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.84
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
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-(3-chlorophenyl)-2-hydroxyethyl]-1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[2-(3-chlorophenyl)-2-hydroxyethyl]-1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethylguanidine;hydroiodide (CID 119153146) is 2-[2-(3-chlorophenyl)-2-hydroxyethyl]-1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-hydroxyethyl]-1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[2-(3-chlorophenyl)-2-hydroxyethyl]-1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(O)c1cccc(Cl)c1)NC1C2CCCOC2C1(C)C.I.

What is the InChIKey of 2-[2-(3-chlorophenyl)-2-hydroxyethyl]-1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethylguanidine;hydroiodide?

The InChIKey is AJKAGZNZLVYNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O2.HI/c1-4-22-19(23-12-16(25)13-7-5-8-14(21)11-13)24-17-15-9-6-10-26-18(15)20(17,2)3;/h5,7-8,11,15-18,25H,4,6,9-10,12H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 2-[2-(3-chlorophenyl)-2-hydroxyethyl]-1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethylguanidine;hydroiodide?

2-[2-(3-chlorophenyl)-2-hydroxyethyl]-1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 507.84 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-chlorophenyl)-2-hydroxyethyl]-1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 119153146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).