1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

C23H39IN4O3 — CID 111348075

About 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111348075) has the molecular formula C23H39IN4O3 and a molecular weight of 546.49 g/mol. Its IUPAC name is 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111348075
• Molecular Formula: C23H39IN4O3
• Molecular Weight: 546.49 g/mol
• Exact Mass: 546.21
• IUPAC Name: 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCCCCC1=O)NCCCOCc1ccc(OC)cc1.I
• InChI: InChI=1S/C23H38N4O3.HI/c1-3-24-23(25-14-7-17-27-16-6-4-5-9-22(27)28)26-15-8-18-30-19-20-10-12-21(29-2)13-11-20;/h10-13H,3-9,14-19H2,1-2H3,(H2,24,25,26);1H
• InChIKey: ZGCMFDVEAHYAEM-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.49
LogP ≤ 5	3.57
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-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (CID 111348075) is 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCCCC1=O)NCCCOCc1ccc(OC)cc1.I.

What is the InChIKey of 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is ZGCMFDVEAHYAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3.HI/c1-3-24-23(25-14-7-17-27-16-6-4-5-9-22(27)28)26-15-8-18-30-19-20-10-12-21(29-2)13-11-20;/h10-13H,3-9,14-19H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 546.49 g/mol, XLogP of 3.57, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111348075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).