1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C22H36IN7 — CID 111698954

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111698954) has the molecular formula C22H36IN7 and a molecular weight of 525.48 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111698954
• Molecular Formula: C22H36IN7
• Molecular Weight: 525.48 g/mol
• Exact Mass: 525.21
• IUPAC Name: 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\C)NCc1ccccc1CN1CCCC(C)C1.I
• InChI: InChI=1S/C22H35N7.HI/c1-4-21-27-26-17-29(21)13-11-24-22(23-3)25-14-19-9-5-6-10-20(19)16-28-12-7-8-18(2)15-28;/h5-6,9-10,17-18H,4,7-8,11-16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: XZGUTSNLDHVWJW-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	3.06
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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111698954) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCc1nncn1CCN/C(=N\C)NCc1ccccc1CN1CCCC(C)C1.I.

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

The InChIKey is XZGUTSNLDHVWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7.HI/c1-4-21-27-26-17-29(21)13-11-24-22(23-3)25-14-19-9-5-6-10-20(19)16-28-12-7-8-18(2)15-28;/h5-6,9-10,17-18H,4,7-8,11-16H2,1-3H3,(H2,23,24,25);1H.

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 525.48 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111698954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).