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

C24H34FIN4O — CID 109458785

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

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109458785) has the molecular formula C24H34FIN4O and a molecular weight of 540.47 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109458785
• Molecular Formula: C24H34FIN4O
• Molecular Weight: 540.47 g/mol
• Exact Mass: 540.18
• IUPAC Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
• SMILES: CCOc1ccc(CN/C(=N\C)NC2CCN(Cc3ccccc3)C(C)C2)cc1F.I
• InChI: InChI=1S/C24H33FN4O.HI/c1-4-30-23-11-10-20(15-22(23)25)16-27-24(26-3)28-21-12-13-29(18(2)14-21)17-19-8-6-5-7-9-19;/h5-11,15,18,21H,4,12-14,16-17H2,1-3H3,(H2,26,27,28);1H
• InChIKey: VSMCTTDQHWACNB-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.47
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-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 109458785) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is CCOc1ccc(CN/C(=N\C)NC2CCN(Cc3ccccc3)C(C)C2)cc1F.I.

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

The InChIKey is VSMCTTDQHWACNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O.HI/c1-4-30-23-11-10-20(15-22(23)25)16-27-24(26-3)28-21-12-13-29(18(2)14-21)17-19-8-6-5-7-9-19;/h5-11,15,18,21H,4,12-14,16-17H2,1-3H3,(H2,26,27,28);1H.

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

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 540.47 g/mol, XLogP of 4.56, 7 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-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109458785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).