1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide

C23H37IN6 — CID 111771103

About 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111771103) has the molecular formula C23H37IN6 and a molecular weight of 524.50 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111771103
• Molecular Formula: C23H37IN6
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.21
• IUPAC Name: 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nccn1CC(C)C)NC1CCN(Cc2ccccc2)CC1.I
• InChI: InChI=1S/C23H36N6.HI/c1-4-24-23(26-16-22-25-12-15-29(22)17-19(2)3)27-21-10-13-28(14-11-21)18-20-8-6-5-7-9-20;/h5-9,12,15,19,21H,4,10-11,13-14,16-18H2,1-3H3,(H2,24,26,27);1H
• InChIKey: NBBPBNQMHMUZKS-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	3.88
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-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide (CID 111771103) is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nccn1CC(C)C)NC1CCN(Cc2ccccc2)CC1.I.

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

The InChIKey is NBBPBNQMHMUZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6.HI/c1-4-24-23(26-16-22-25-12-15-29(22)17-19(2)3)27-21-10-13-28(14-11-21)18-20-8-6-5-7-9-20;/h5-9,12,15,19,21H,4,10-11,13-14,16-18H2,1-3H3,(H2,24,26,27);1H.

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

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 524.50 g/mol, XLogP of 3.88, 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-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111771103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).