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

C21H31IN4O3 — CID 109462425

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

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 109462425) has the molecular formula C21H31IN4O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• PubChem CID: 109462425
• Molecular Formula: C21H31IN4O3
• Molecular Weight: 514.41 g/mol
• Exact Mass: 514.14
• IUPAC Name: 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCCn1ccccc1=O)Nc1cccc(OCCCOC)c1.I
• InChI: InChI=1S/C21H30N4O3.HI/c1-22-21(23-12-4-6-14-25-13-5-3-11-20(25)26)24-18-9-7-10-19(17-18)28-16-8-15-27-2;/h3,5,7,9-11,13,17H,4,6,8,12,14-16H2,1-2H3,(H2,22,23,24);1H
• InChIKey: XTAQGMYKJNXSIK-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 76.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 109462425) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is C/N=C(\NCCCCn1ccccc1=O)Nc1cccc(OCCCOC)c1.I.

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

The InChIKey is XTAQGMYKJNXSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.HI/c1-22-21(23-12-4-6-14-25-13-5-3-11-20(25)26)24-18-9-7-10-19(17-18)28-16-8-15-27-2;/h3,5,7,9-11,13,17H,4,6,8,12,14-16H2,1-2H3,(H2,22,23,24);1H.

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

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 3.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 109462425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).