1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C22H45IN4O2 — CID 111642233

About 1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111642233) has the molecular formula C22H45IN4O2 and a molecular weight of 524.53 g/mol. Its IUPAC name is 1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111642233
• Molecular Formula: C22H45IN4O2
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.26
• IUPAC Name: 1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCOCC1CCOCC1)NCCCN(C)C1CCCCC1.I
• InChI: InChI=1S/C22H44N4O2.HI/c1-3-23-22(24-13-7-15-26(2)21-9-5-4-6-10-21)25-14-8-16-28-19-20-11-17-27-18-12-20;/h20-21H,3-19H2,1-2H3,(H2,23,24,25);1H
• InChIKey: RCPLZFBLUIAXTR-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	3.65
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-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111642233) is 1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCOCC1)NCCCN(C)C1CCCCC1.I.

What is the InChIKey of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is RCPLZFBLUIAXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O2.HI/c1-3-23-22(24-13-7-15-26(2)21-9-5-4-6-10-21)25-14-8-16-28-19-20-11-17-27-18-12-20;/h20-21H,3-19H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 524.53 g/mol, XLogP of 3.65, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111642233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).