1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C19H28IN3O2S — CID 109460937

About 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 109460937) has the molecular formula C19H28IN3O2S and a molecular weight of 489.42 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109460937
• Molecular Formula: C19H28IN3O2S
• Molecular Weight: 489.42 g/mol
• Exact Mass: 489.09
• IUPAC Name: 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1sccc1C)Nc1cccc(OCCCOC)c1.I
• InChI: InChI=1S/C19H27N3O2S.HI/c1-4-20-19(21-14-18-15(2)9-12-25-18)22-16-7-5-8-17(13-16)24-11-6-10-23-3;/h5,7-9,12-13H,4,6,10-11,14H2,1-3H3,(H2,20,21,22);1H
• InChIKey: MEMALQKEUUHPRW-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.42
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 109460937) is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1sccc1C)Nc1cccc(OCCCOC)c1.I.

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

The InChIKey is MEMALQKEUUHPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S.HI/c1-4-20-19(21-14-18-15(2)9-12-25-18)22-16-7-5-8-17(13-16)24-11-6-10-23-3;/h5,7-9,12-13H,4,6,10-11,14H2,1-3H3,(H2,20,21,22);1H.

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

1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 489.42 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109460937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).