1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide

C21H32IN3O3 — CID 111672443

About 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111672443) has the molecular formula C21H32IN3O3 and a molecular weight of 501.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111672443
• Molecular Formula: C21H32IN3O3
• Molecular Weight: 501.41 g/mol
• Exact Mass: 501.15
• IUPAC Name: 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OCC(C)C)c1)NCC(C)(O)c1ccco1.I
• InChI: InChI=1S/C21H31N3O3.HI/c1-5-22-20(24-15-21(4,25)19-10-7-11-26-19)23-13-17-8-6-9-18(12-17)27-14-16(2)3;/h6-12,16,25H,5,13-15H2,1-4H3,(H2,22,23,24);1H
• InChIKey: YGLCPYTUPPTHKB-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 79.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
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 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide (CID 111672443) is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCC(C)C)c1)NCC(C)(O)c1ccco1.I.

What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide?

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

What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111672443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).