1-(1-benzylpiperidin-4-yl)-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C24H38IN7 — CID 110957869

About 1-(1-benzylpiperidin-4-yl)-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 110957869) has the molecular formula C24H38IN7 and a molecular weight of 551.52 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzylpiperidin-4-yl)-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 110957869
• Molecular Formula: C24H38IN7
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.22
• IUPAC Name: 1-(1-benzylpiperidin-4-yl)-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: Cc1nnc(C/N=C(\NC2CCCCC2)NC2CCN(Cc3ccccc3)CC2)n1C.I
• InChI: InChI=1S/C24H37N7.HI/c1-19-28-29-23(30(19)2)17-25-24(26-21-11-7-4-8-12-21)27-22-13-15-31(16-14-22)18-20-9-5-3-6-10-20;/h3,5-6,9-10,21-22H,4,7-8,11-18H2,1-2H3,(H2,25,26,27);1H
• InChIKey: AFWMIELIUZNSLV-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 110957869) is 1-(1-benzylpiperidin-4-yl)-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is Cc1nnc(C/N=C(\NC2CCCCC2)NC2CCN(Cc3ccccc3)CC2)n1C.I.

What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is AFWMIELIUZNSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7.HI/c1-19-28-29-23(30(19)2)17-25-24(26-21-11-7-4-8-12-21)27-22-13-15-31(16-14-22)18-20-9-5-3-6-10-20;/h3,5-6,9-10,21-22H,4,7-8,11-18H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

1-(1-benzylpiperidin-4-yl)-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 551.52 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpiperidin-4-yl)-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110957869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).