1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

C25H37IN4O — CID 109458515

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109458515) has the molecular formula C25H37IN4O and a molecular weight of 536.50 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 109458515
• Molecular Formula: C25H37IN4O
• Molecular Weight: 536.50 g/mol
• Exact Mass: 536.20
• IUPAC Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1COC)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C25H36N4O.HI/c1-4-26-25(27-17-22-12-8-9-13-23(22)19-30-3)28-24-14-15-29(20(2)16-24)18-21-10-6-5-7-11-21;/h5-13,20,24H,4,14-19H2,1-3H3,(H2,26,27,28);1H
• InChIKey: DIVFVWXRIIPWSD-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.50
LogP ≤ 5	4.56
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)-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 109458515) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1COC)NC1CCN(Cc2ccccc2)C(C)C1.I.

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

The InChIKey is DIVFVWXRIIPWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O.HI/c1-4-26-25(27-17-22-12-8-9-13-23(22)19-30-3)28-24-14-15-29(20(2)16-24)18-21-10-6-5-7-11-21;/h5-13,20,24H,4,14-19H2,1-3H3,(H2,26,27,28);1H.

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

1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 536.50 g/mol, XLogP of 4.56, 8 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)-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109458515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).