1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C26H35IN6 — CID 110987633

About 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110987633) has the molecular formula C26H35IN6 and a molecular weight of 558.51 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 110987633
• Molecular Formula: C26H35IN6
• Molecular Weight: 558.51 g/mol
• Exact Mass: 558.20
• IUPAC Name: 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(Cn2cccn2)c1)NC1CCN(Cc2ccccc2)CC1.I
• InChI: InChI=1S/C26H34N6.HI/c1-2-27-26(28-19-23-10-6-11-24(18-23)21-32-15-7-14-29-32)30-25-12-16-31(17-13-25)20-22-8-4-3-5-9-22;/h3-11,14-15,18,25H,2,12-13,16-17,19-21H2,1H3,(H2,27,28,30);1H
• InChIKey: GBJOMEKFGBWSOL-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	4.27
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-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 110987633) is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2cccn2)c1)NC1CCN(Cc2ccccc2)CC1.I.

What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is GBJOMEKFGBWSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6.HI/c1-2-27-26(28-19-23-10-6-11-24(18-23)21-32-15-7-14-29-32)30-25-12-16-31(17-13-25)20-22-8-4-3-5-9-22;/h3-11,14-15,18,25H,2,12-13,16-17,19-21H2,1H3,(H2,27,28,30);1H.

What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110987633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).