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

C22H33IN4O3 — CID 111682347

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

1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 111682347) has the molecular formula C22H33IN4O3 and a molecular weight of 528.44 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• PubChem CID: 111682347
• Molecular Formula: C22H33IN4O3
• Molecular Weight: 528.44 g/mol
• Exact Mass: 528.16
• IUPAC Name: 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)Oc1ccccc1OC)NCCCCn1ccccc1=O.I
• InChI: InChI=1S/C22H32N4O3.HI/c1-4-23-22(24-14-8-10-16-26-15-9-7-13-21(26)27)25-17-18(2)29-20-12-6-5-11-19(20)28-3;/h5-7,9,11-13,15,18H,4,8,10,14,16-17H2,1-3H3,(H2,23,24,25);1H
• InChIKey: HGINECVIGXMYSQ-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 76.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	3.28
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-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 111682347) is 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1ccccc1OC)NCCCCn1ccccc1=O.I.

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

The InChIKey is HGINECVIGXMYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3.HI/c1-4-23-22(24-14-8-10-16-26-15-9-7-13-21(26)27)25-17-18(2)29-20-12-6-5-11-19(20)28-3;/h5-7,9,11-13,15,18H,4,8,10,14,16-17H2,1-3H3,(H2,23,24,25);1H.

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

1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111682347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).