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

C23H34IN5O2 — CID 111276388

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

1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111276388) has the molecular formula C23H34IN5O2 and a molecular weight of 539.46 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
• PubChem CID: 111276388
• Molecular Formula: C23H34IN5O2
• Molecular Weight: 539.46 g/mol
• Exact Mass: 539.18
• IUPAC Name: 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCCOc1ccc(C)cc1.I
• InChI: InChI=1S/C23H33N5O2.HI/c1-4-24-23(25-11-13-30-21-8-5-18(2)6-9-21)27-16-20-7-10-22(26-15-20)28-12-14-29-19(3)17-28;/h5-10,15,19H,4,11-14,16-17H2,1-3H3,(H2,24,25,27);1H
• InChIKey: IJVROYOHPACXIW-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	3.37
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-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111276388) is 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCCOc1ccc(C)cc1.I.

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

The InChIKey is IJVROYOHPACXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2.HI/c1-4-24-23(25-11-13-30-21-8-5-18(2)6-9-21)27-16-20-7-10-22(26-15-20)28-12-14-29-19(3)17-28;/h5-10,15,19H,4,11-14,16-17H2,1-3H3,(H2,24,25,27);1H.

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

1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111276388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).