1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide

C₁₆H₂₂IN₃O — CID 111046375

About 1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide

1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide (PubChem CID 111046375) has the molecular formula C₁₆H₂₂IN₃O and a molecular weight of 399.28 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111046375
• Molecular Formula: C₁₆H₂₂IN₃O
• Molecular Weight: 399.28 g/mol
• Exact Mass: 399.08
• IUPAC Name: 1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
• SMILES: COCC(C)N/C(N)=N/Cc1cccc2ccccc12.I
• InChI: InChI=1S/C16H21N3O.HI/c1-12(11-20-2)19-16(17)18-10-14-8-5-7-13-6-3-4-9-15(13)14;/h3-9,12H,10-11H2,1-2H3,(H3,17,18,19);1H
• InChIKey: ZLSHVZFXZKXOEC-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 59.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.28
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide (CID 111046375) is 1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide is COCC(C)N/C(N)=N/Cc1cccc2ccccc12.I.

What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide?

The InChIKey is ZLSHVZFXZKXOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O.HI/c1-12(11-20-2)19-16(17)18-10-14-8-5-7-13-6-3-4-9-15(13)14;/h3-9,12H,10-11H2,1-2H3,(H3,17,18,19);1H.

What are the key properties of 1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide?

1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide has a molecular weight of 399.28 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111046375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111046375 — identifiers, structure, computed properties (public domain)

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