1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide

C22H33IN4S — CID 109457925

About 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 109457925) has the molecular formula C22H33IN4S and a molecular weight of 512.51 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
• PubChem CID: 109457925
• Molecular Formula: C22H33IN4S
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.15
• IUPAC Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCC(C)c1cccs1)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C22H32N4S.HI/c1-17(21-10-7-13-27-21)15-24-22(23-3)25-20-11-12-26(18(2)14-20)16-19-8-5-4-6-9-19;/h4-10,13,17-18,20H,11-12,14-16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: FXOKIQXZNFKMHY-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 109457925) is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide is C/N=C(\NCC(C)c1cccs1)NC1CCN(Cc2ccccc2)C(C)C1.I.

What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The InChIKey is FXOKIQXZNFKMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4S.HI/c1-17(21-10-7-13-27-21)15-24-22(23-3)25-20-11-12-26(18(2)14-20)16-19-8-5-4-6-9-19;/h4-10,13,17-18,20H,11-12,14-16H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 512.51 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109457925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).