1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C26H40IN5O — CID 111411746

About 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111411746) has the molecular formula C26H40IN5O and a molecular weight of 565.54 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111411746
• Molecular Formula: C26H40IN5O
• Molecular Weight: 565.54 g/mol
• Exact Mass: 565.23
• IUPAC Name: 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(NCCOC)cc1)NCc1ccc(CN2CCCCC2)cc1.I
• InChI: InChI=1S/C26H39N5O.HI/c1-3-27-26(30-20-23-11-13-25(14-12-23)28-15-18-32-2)29-19-22-7-9-24(10-8-22)21-31-16-5-4-6-17-31;/h7-14,28H,3-6,15-21H2,1-2H3,(H2,27,29,30);1H
• InChIKey: BNLOMOUCGDASHD-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 60.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.54
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111411746) is 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(NCCOC)cc1)NCc1ccc(CN2CCCCC2)cc1.I.

What is the InChIKey of 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is BNLOMOUCGDASHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O.HI/c1-3-27-26(30-20-23-11-13-25(14-12-23)28-15-18-32-2)29-19-22-7-9-24(10-8-22)21-31-16-5-4-6-17-31;/h7-14,28H,3-6,15-21H2,1-2H3,(H2,27,29,30);1H.

What are the key properties of 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 565.54 g/mol, XLogP of 4.60, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111411746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).