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

C25H44IN5O — CID 109459403

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

1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 109459403) has the molecular formula C25H44IN5O and a molecular weight of 557.57 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 109459403
• Molecular Formula: C25H44IN5O
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.26
• IUPAC Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCN(CCOC)CC1)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C25H43N5O.HI/c1-4-26-25(27-19-22-10-13-29(14-11-22)16-17-31-3)28-24-12-15-30(21(2)18-24)20-23-8-6-5-7-9-23;/h5-9,21-22,24H,4,10-20H2,1-3H3,(H2,26,27,28);1H
• InChIKey: JOKVFNQLTHOCJS-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	3.57
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-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 109459403) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(CCOC)CC1)NC1CCN(Cc2ccccc2)C(C)C1.I.

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

The InChIKey is JOKVFNQLTHOCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O.HI/c1-4-26-25(27-19-22-10-13-29(14-11-22)16-17-31-3)28-24-12-15-30(21(2)18-24)20-23-8-6-5-7-9-23;/h5-9,21-22,24H,4,10-20H2,1-3H3,(H2,26,27,28);1H.

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

1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 557.57 g/mol, XLogP of 3.57, 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-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109459403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).