1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide

C₁₆H₂₈IN₃O₂ — CID 111070759

About 1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111070759) has the molecular formula C₁₆H₂₈IN₃O₂ and a molecular weight of 421.32 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111070759
• Molecular Formula: C₁₆H₂₈IN₃O₂
• Molecular Weight: 421.32 g/mol
• Exact Mass: 421.12
• IUPAC Name: 1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCCOCc1ccccc1C/N=C(\N)NC(C)COC.I
• InChI: InChI=1S/C16H27N3O2.HI/c1-4-9-21-12-15-8-6-5-7-14(15)10-18-16(17)19-13(2)11-20-3;/h5-8,13H,4,9-12H2,1-3H3,(H3,17,18,19);1H
• InChIKey: YDSLBKGTYBFWDQ-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 68.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.32
LogP ≤ 5	2.67
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 1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111070759) is 1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCCOCc1ccccc1C/N=C(\N)NC(C)COC.I.

What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is YDSLBKGTYBFWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2.HI/c1-4-9-21-12-15-8-6-5-7-14(15)10-18-16(17)19-13(2)11-20-3;/h5-8,13H,4,9-12H2,1-3H3,(H3,17,18,19);1H.

What are the key properties of 1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?

1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 421.32 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111070759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111070759 — identifiers, structure, computed properties (public domain)

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