1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H34IN5S — CID 111933258

About 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111933258) has the molecular formula C22H34IN5S and a molecular weight of 527.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111933258
• Molecular Formula: C22H34IN5S
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.16
• IUPAC Name: 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCCCC1)NCCc1csc(C)n1.I
• InChI: InChI=1S/C22H33N5S.HI/c1-3-23-22(24-12-11-21-17-28-18(2)26-21)25-15-19-9-5-6-10-20(19)16-27-13-7-4-8-14-27;/h5-6,9-10,17H,3-4,7-8,11-16H2,1-2H3,(H2,23,24,25);1H
• InChIKey: UCODPKWPMFCXQZ-UHFFFAOYSA-N
• XLogP: 4.35
• 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	4.35
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-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111933258) is 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCCCC1)NCCc1csc(C)n1.I.

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

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

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

1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 527.52 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111933258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).