1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide

C₁₇H₂₈IN₃O — CID 111088612

About 1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide

1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 111088612) has the molecular formula C₁₇H₂₈IN₃O and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
• PubChem CID: 111088612
• Molecular Formula: C₁₇H₂₈IN₃O
• Molecular Weight: 417.34 g/mol
• Exact Mass: 417.13
• IUPAC Name: 1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
• SMILES: CCC(C)c1ccc(N/C(N)=N/CC2(O)CCCC2)cc1.I
• InChI: InChI=1S/C17H27N3O.HI/c1-3-13(2)14-6-8-15(9-7-14)20-16(18)19-12-17(21)10-4-5-11-17;/h6-9,13,21H,3-5,10-12H2,1-2H3,(H3,18,19,20);1H
• InChIKey: ZMTZRFSXFBWYMH-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 70.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.34
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
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-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide (CID 111088612) is 1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide is CCC(C)c1ccc(N/C(N)=N/CC2(O)CCCC2)cc1.I.

What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide?

The InChIKey is ZMTZRFSXFBWYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-3-13(2)14-6-8-15(9-7-14)20-16(18)19-12-17(21)10-4-5-11-17;/h6-9,13,21H,3-5,10-12H2,1-2H3,(H3,18,19,20);1H.

What are the key properties of 1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide?

1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111088612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111088612 — identifiers, structure, computed properties (public domain)

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