1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide

C23H33ClIN5 — CID 109457413

About 1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 109457413) has the molecular formula C23H33ClIN5 and a molecular weight of 541.91 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 109457413
• Molecular Formula: C23H33ClIN5
• Molecular Weight: 541.91 g/mol
• Exact Mass: 541.15
• IUPAC Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1ccc(Cl)nc1)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C23H32ClN5.HI/c1-3-25-23(26-13-11-19-9-10-22(24)27-16-19)28-21-12-14-29(18(2)15-21)17-20-7-5-4-6-8-20;/h4-10,16,18,21H,3,11-15,17H2,1-2H3,(H2,25,26,28);1H
• InChIKey: CFOWOUXTLXRFHS-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.91
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide (CID 109457413) is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCc1ccc(Cl)nc1)NC1CCN(Cc2ccccc2)C(C)C1.I.

What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide?

The InChIKey is CFOWOUXTLXRFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5.HI/c1-3-25-23(26-13-11-19-9-10-22(24)27-16-19)28-21-12-14-29(18(2)15-21)17-20-7-5-4-6-8-20;/h4-10,16,18,21H,3,11-15,17H2,1-2H3,(H2,25,26,28);1H.

What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide?

1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 541.91 g/mol, XLogP of 4.50, 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)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109457413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).