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

C21H32IN5S — CID 109458759

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

1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 109458759) has the molecular formula C21H32IN5S and a molecular weight of 513.49 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109458759
• Molecular Formula: C21H32IN5S
• Molecular Weight: 513.49 g/mol
• Exact Mass: 513.14
• IUPAC Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cnc(C)s1)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C21H31N5S.HI/c1-4-22-21(24-14-20-13-23-17(3)27-20)25-19-10-11-26(16(2)12-19)15-18-8-6-5-7-9-18;/h5-9,13,16,19H,4,10-12,14-15H2,1-3H3,(H2,22,24,25);1H
• InChIKey: GWHVTDUABXCAPY-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	4.18
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-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 109458759) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnc(C)s1)NC1CCN(Cc2ccccc2)C(C)C1.I.

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

The InChIKey is GWHVTDUABXCAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S.HI/c1-4-22-21(24-14-20-13-23-17(3)27-20)25-19-10-11-26(16(2)12-19)15-18-8-6-5-7-9-18;/h5-9,13,16,19H,4,10-12,14-15H2,1-3H3,(H2,22,24,25);1H.

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

1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 513.49 g/mol, XLogP of 4.18, 6 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-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109458759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).