1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

C25H33FIN5 — CID 109457283

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 109457283) has the molecular formula C25H33FIN5 and a molecular weight of 549.48 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109457283
• Molecular Formula: C25H33FIN5
• Molecular Weight: 549.48 g/mol
• Exact Mass: 549.18
• IUPAC Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCc1c[nH]c2cc(F)ccc12)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C25H32FN5.HI/c1-18-14-22(11-13-31(18)17-19-6-4-3-5-7-19)30-25(27-2)28-12-10-20-16-29-24-15-21(26)8-9-23(20)24;/h3-9,15-16,18,22,29H,10-14,17H2,1-2H3,(H2,27,28,30);1H
• InChIKey: XMXADCBJUCYZFP-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 55.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.48
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

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-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (CID 109457283) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1c[nH]c2cc(F)ccc12)NC1CCN(Cc2ccccc2)C(C)C1.I.

What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is XMXADCBJUCYZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5.HI/c1-18-14-22(11-13-31(18)17-19-6-4-3-5-7-19)30-25(27-2)28-12-10-20-16-29-24-15-21(26)8-9-23(20)24;/h3-9,15-16,18,22,29H,10-14,17H2,1-2H3,(H2,27,28,30);1H.

What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 549.48 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109457283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).