1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

C26H35IN6 — CID 109457787

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 109457787) has the molecular formula C26H35IN6 and a molecular weight of 558.51 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 109457787
• Molecular Formula: C26H35IN6
• Molecular Weight: 558.51 g/mol
• Exact Mass: 558.20
• IUPAC Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(-n2cccn2)c1)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C26H34N6.HI/c1-3-27-26(28-19-23-11-7-12-25(18-23)32-15-8-14-29-32)30-24-13-16-31(21(2)17-24)20-22-9-5-4-6-10-22;/h4-12,14-15,18,21,24H,3,13,16-17,19-20H2,1-2H3,(H2,27,28,30);1H
• InChIKey: VJHOWSLOPHDWHE-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
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-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 109457787) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(-n2cccn2)c1)NC1CCN(Cc2ccccc2)C(C)C1.I.

What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is VJHOWSLOPHDWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6.HI/c1-3-27-26(28-19-23-11-7-12-25(18-23)32-15-8-14-29-32)30-24-13-16-31(21(2)17-24)20-22-9-5-4-6-10-22;/h4-12,14-15,18,21,24H,3,13,16-17,19-20H2,1-2H3,(H2,27,28,30);1H.

What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?

1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109457787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).