2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide

C19H28Cl2IN3O2 — CID 109492560

About 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide

2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide (PubChem CID 109492560) has the molecular formula C19H28Cl2IN3O2 and a molecular weight of 528.26 g/mol. Its IUPAC name is 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide
• PubChem CID: 109492560
• Molecular Formula: C19H28Cl2IN3O2
• Molecular Weight: 528.26 g/mol
• Exact Mass: 527.06
• IUPAC Name: 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NC1C2CCOC2C1(C)C.I
• InChI: InChI=1S/C19H27Cl2N3O2.HI/c1-4-22-18(24-16-14-5-6-26-17(14)19(16,2)3)23-10-15(25)11-7-12(20)9-13(21)8-11;/h7-9,14-17,25H,4-6,10H2,1-3H3,(H2,22,23,24);1H
• InChIKey: BAPBYBLPILHJAA-UHFFFAOYSA-N
• XLogP: 4.01
• 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	528.26
LogP ≤ 5	4.01
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-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide (CID 109492560) is 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NC1C2CCOC2C1(C)C.I.

What is the InChIKey of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide?

The InChIKey is BAPBYBLPILHJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl2N3O2.HI/c1-4-22-18(24-16-14-5-6-26-17(14)19(16,2)3)23-10-15(25)11-7-12(20)9-13(21)8-11;/h7-9,14-17,25H,4-6,10H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide?

2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 528.26 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109492560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).