2-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C21H32IN3O3 — CID 110051275

About 2-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

2-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110051275) has the molecular formula C21H32IN3O3 and a molecular weight of 501.41 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 110051275
• Molecular Formula: C21H32IN3O3
• Molecular Weight: 501.41 g/mol
• Exact Mass: 501.15
• IUPAC Name: 2-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)Cc1ccc(OC)c(OC)c1)NCCc1ccco1.I
• InChI: InChI=1S/C21H31N3O3.HI/c1-5-22-21(23-11-10-18-7-6-12-27-18)24-15-16(2)13-17-8-9-19(25-3)20(14-17)26-4;/h6-9,12,14,16H,5,10-11,13,15H2,1-4H3,(H2,22,23,24);1H
• InChIKey: ZLNDSGCYPOPCID-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 68.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	3.89
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 2-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 110051275) is 2-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Cc1ccc(OC)c(OC)c1)NCCc1ccco1.I.

What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The InChIKey is ZLNDSGCYPOPCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3.HI/c1-5-22-21(23-11-10-18-7-6-12-27-18)24-15-16(2)13-17-8-9-19(25-3)20(14-17)26-4;/h6-9,12,14,16H,5,10-11,13,15H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

2-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110051275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).