1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

C20H40IN5O2 — CID 111315865

About 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111315865) has the molecular formula C20H40IN5O2 and a molecular weight of 509.48 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111315865
• Molecular Formula: C20H40IN5O2
• Molecular Weight: 509.48 g/mol
• Exact Mass: 509.22
• IUPAC Name: 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)N1CCOCC1)NCCCN1CCCCCC1=O.I
• InChI: InChI=1S/C20H39N5O2.HI/c1-4-21-19(23-17-20(2,3)25-13-15-27-16-14-25)22-10-8-12-24-11-7-5-6-9-18(24)26;/h4-17H2,1-3H3,(H2,21,22,23);1H
• InChIKey: ZUZNXWWXJDLTNQ-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.48
LogP ≤ 5	2.06
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-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (CID 111315865) is 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)N1CCOCC1)NCCCN1CCCCCC1=O.I.

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

The InChIKey is ZUZNXWWXJDLTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O2.HI/c1-4-21-19(23-17-20(2,3)25-13-15-27-16-14-25)22-10-8-12-24-11-7-5-6-9-18(24)26;/h4-17H2,1-3H3,(H2,21,22,23);1H.

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

1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 509.48 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111315865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).