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

C23H38N4O3 — CID 111348076

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

1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine (PubChem CID 111348076) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
• PubChem CID: 111348076
• Molecular Formula: C23H38N4O3
• Molecular Weight: 418.58 g/mol
• Exact Mass: 418.29
• IUPAC Name: 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
• SMILES: CCN/C(=N\CCCN1CCCCCC1=O)NCCCOCc1ccc(OC)cc1
• InChI: InChI=1S/C23H38N4O3/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)
• InChIKey: GHJQTFMYVDTBBW-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.58
LogP ≤ 5	2.95
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'}

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?

The IUPAC name of 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine (CID 111348076) is 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine.

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

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

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

The InChIKey is GHJQTFMYVDTBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/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).

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

1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine has a molecular weight of 418.58 g/mol, XLogP of 2.95, 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 is sourced from PubChem (CID 111348076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).