2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C20H29BrIN3O2 — CID 111753879

About 2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111753879) has the molecular formula C20H29BrIN3O2 and a molecular weight of 550.28 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111753879
• Molecular Formula: C20H29BrIN3O2
• Molecular Weight: 550.28 g/mol
• Exact Mass: 549.05
• IUPAC Name: 2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• SMILES: CCOCCCCN/C(=N\Cc1ccc(Br)cc1)NCCc1ccco1.I
• InChI: InChI=1S/C20H28BrN3O2.HI/c1-2-25-14-4-3-12-22-20(23-13-11-19-6-5-15-26-19)24-16-17-7-9-18(21)10-8-17;/h5-10,15H,2-4,11-14,16H2,1H3,(H2,22,23,24);1H
• InChIKey: DGKWVFUEQANLEY-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 58.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.28
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 111753879) is 2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCOCCCCN/C(=N\Cc1ccc(Br)cc1)NCCc1ccco1.I.

What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The InChIKey is DGKWVFUEQANLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O2.HI/c1-2-25-14-4-3-12-22-20(23-13-11-19-6-5-15-26-19)24-16-17-7-9-18(21)10-8-17;/h5-10,15H,2-4,11-14,16H2,1H3,(H2,22,23,24);1H.

What are the key properties of 2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 550.28 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111753879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).