1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C23H36ClIN6 — CID 111637653

About 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111637653) has the molecular formula C23H36ClIN6 and a molecular weight of 558.94 g/mol. Its IUPAC name is 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111637653
• Molecular Formula: C23H36ClIN6
• Molecular Weight: 558.94 g/mol
• Exact Mass: 558.17
• IUPAC Name: 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1c(C)nn(C)c1C)NCC1CCCN(C)C1c1cccc(Cl)c1.I
• InChI: InChI=1S/C23H35ClN6.HI/c1-16-21(17(2)30(5)28-16)11-12-26-23(25-3)27-15-19-9-7-13-29(4)22(19)18-8-6-10-20(24)14-18;/h6,8,10,14,19,22H,7,9,11-13,15H2,1-5H3,(H2,25,26,27);1H
• InChIKey: ZZPIEVXYYCZPGE-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.94
LogP ≤ 5	4.10
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-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111637653) is 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1c(C)nn(C)c1C)NCC1CCCN(C)C1c1cccc(Cl)c1.I.

What is the InChIKey of 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

The InChIKey is ZZPIEVXYYCZPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClN6.HI/c1-16-21(17(2)30(5)28-16)11-12-26-23(25-3)27-15-19-9-7-13-29(4)22(19)18-8-6-10-20(24)14-18;/h6,8,10,14,19,22H,7,9,11-13,15H2,1-5H3,(H2,25,26,27);1H.

What are the key properties of 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 558.94 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111637653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).