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

C22H34IN5S — CID 110986255

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

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 110986255) has the molecular formula C22H34IN5S and a molecular weight of 527.52 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 110986255
• Molecular Formula: C22H34IN5S
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.16
• IUPAC Name: 1-(1-benzylpiperidin-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)CC1.I
• InChI: InChI=1S/C22H33N5S.HI/c1-3-21-25-20(17-28-21)10-13-24-22(23-4-2)26-19-11-14-27(15-12-19)16-18-8-6-5-7-9-18;/h5-9,17,19H,3-4,10-16H2,1-2H3,(H2,23,24,26);1H
• InChIKey: VFAFKXYXXBWBAH-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	4.09
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-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 110986255) is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(1-benzylpiperidin-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)CC1.I.

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

The InChIKey is VFAFKXYXXBWBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5S.HI/c1-3-21-25-20(17-28-21)10-13-24-22(23-4-2)26-19-11-14-27(15-12-19)16-18-8-6-5-7-9-18;/h5-9,17,19H,3-4,10-16H2,1-2H3,(H2,23,24,26);1H.

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

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 527.52 g/mol, XLogP of 4.09, 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-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110986255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).