1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C23H36IN5S — CID 109458175

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 109458175) has the molecular formula C23H36IN5S and a molecular weight of 541.55 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 109458175
• Molecular Formula: C23H36IN5S
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.17
• IUPAC Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1csc(CC)n1)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C23H35N5S.HI/c1-4-22-26-21(17-29-22)11-13-25-23(24-5-2)27-20-12-14-28(18(3)15-20)16-19-9-7-6-8-10-19;/h6-10,17-18,20H,4-5,11-16H2,1-3H3,(H2,24,25,27);1H
• InChIKey: CWSBGGJBQOBLFZ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 52.55 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	541.55
LogP ≤ 5	4.47
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-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 109458175) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1csc(CC)n1)NC1CCN(Cc2ccccc2)C(C)C1.I.

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

The InChIKey is CWSBGGJBQOBLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5S.HI/c1-4-22-26-21(17-29-22)11-13-25-23(24-5-2)27-20-12-14-28(18(3)15-20)16-19-9-7-6-8-10-19;/h6-10,17-18,20H,4-5,11-16H2,1-3H3,(H2,24,25,27);1H.

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

1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 541.55 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109458175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).