2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide

C₁₆H₂₇BrIN₃O₂ — CID 110966081

About 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide

2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide (PubChem CID 110966081) has the molecular formula C₁₆H₂₇BrIN₃O₂ and a molecular weight of 500.22 g/mol. Its IUPAC name is 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
• PubChem CID: 110966081
• Molecular Formula: C₁₆H₂₇BrIN₃O₂
• Molecular Weight: 500.22 g/mol
• Exact Mass: 499.03
• IUPAC Name: 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)NC(C)(C)C.I
• InChI: InChI=1S/C16H26BrN3O2.HI/c1-7-18-15(20-16(2,3)4)19-10-11-8-12(17)14(22-6)13(9-11)21-5;/h8-9H,7,10H2,1-6H3,(H2,18,19,20);1H
• InChIKey: IOMWYGIQZBWBLO-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.22
LogP ≤ 5	3.94
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 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide (CID 110966081) is 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)NC(C)(C)C.I.

What is the InChIKey of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide?

The InChIKey is IOMWYGIQZBWBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O2.HI/c1-7-18-15(20-16(2,3)4)19-10-11-8-12(17)14(22-6)13(9-11)21-5;/h8-9H,7,10H2,1-6H3,(H2,18,19,20);1H.

What are the key properties of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide?

2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide has a molecular weight of 500.22 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110966081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 110966081 — identifiers, structure, computed properties (public domain)

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