1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide

C26H40IN5O — CID 109459147

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109459147) has the molecular formula C26H40IN5O and a molecular weight of 565.54 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109459147
• Molecular Formula: C26H40IN5O
• Molecular Weight: 565.54 g/mol
• Exact Mass: 565.23
• IUPAC Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1cccc(OCCN(C)C)c1)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C26H39N5O.HI/c1-21-17-24(13-14-31(21)20-22-9-6-5-7-10-22)29-26(27-2)28-19-23-11-8-12-25(18-23)32-16-15-30(3)4;/h5-12,18,21,24H,13-17,19-20H2,1-4H3,(H2,27,28,29);1H
• InChIKey: SHZIDHWZNVMDJZ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.54
LogP ≤ 5	3.96
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-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide (CID 109459147) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(OCCN(C)C)c1)NC1CCN(Cc2ccccc2)C(C)C1.I.

What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is SHZIDHWZNVMDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O.HI/c1-21-17-24(13-14-31(21)20-22-9-6-5-7-10-22)29-26(27-2)28-19-23-11-8-12-25(18-23)32-16-15-30(3)4;/h5-12,18,21,24H,13-17,19-20H2,1-4H3,(H2,27,28,29);1H.

What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide?

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 565.54 g/mol, XLogP of 3.96, 9 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-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109459147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).