1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

C20H28ClIN4O2 — CID 111680705

About 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 111680705) has the molecular formula C20H28ClIN4O2 and a molecular weight of 518.83 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• PubChem CID: 111680705
• Molecular Formula: C20H28ClIN4O2
• Molecular Weight: 518.83 g/mol
• Exact Mass: 518.09
• IUPAC Name: 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCCn1ccccc1=O)NCC(C)Oc1ccc(Cl)cc1.I
• InChI: InChI=1S/C20H27ClN4O2.HI/c1-16(27-18-10-8-17(21)9-11-18)15-24-20(22-2)23-12-4-6-14-25-13-5-3-7-19(25)26;/h3,5,7-11,13,16H,4,6,12,14-15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: KWTNRVGWLZQCQY-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 67.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.83
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
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-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 111680705) is 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is C/N=C(\NCCCCn1ccccc1=O)NCC(C)Oc1ccc(Cl)cc1.I.

What is the InChIKey of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The InChIKey is KWTNRVGWLZQCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2.HI/c1-16(27-18-10-8-17(21)9-11-18)15-24-20(22-2)23-12-4-6-14-25-13-5-3-7-19(25)26;/h3,5,7-11,13,16H,4,6,12,14-15H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 518.83 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111680705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).