1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C23H40IN5O2 — CID 111397898

About 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111397898) has the molecular formula C23H40IN5O2 and a molecular weight of 545.51 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111397898
• Molecular Formula: C23H40IN5O2
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.22
• IUPAC Name: 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCCCOC1CCCCC1.I
• InChI: InChI=1S/C23H39N5O2.HI/c1-3-24-23(25-12-7-14-30-21-8-5-4-6-9-21)27-17-20-10-11-22(26-16-20)28-13-15-29-19(2)18-28;/h10-11,16,19,21H,3-9,12-15,17-18H2,1-2H3,(H2,24,25,27);1H
• InChIKey: YETRWPHLRKPEBQ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	3.72
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-(3-cyclohexyloxypropyl)-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111397898) is 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCCCOC1CCCCC1.I.

What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is YETRWPHLRKPEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2.HI/c1-3-24-23(25-12-7-14-30-21-8-5-4-6-9-21)27-17-20-10-11-22(26-16-20)28-13-15-29-19(2)18-28;/h10-11,16,19,21H,3-9,12-15,17-18H2,1-2H3,(H2,24,25,27);1H.

What are the key properties of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 545.51 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111397898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).