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

C23H34IN5O2 — CID 111686029

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

2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111686029) has the molecular formula C23H34IN5O2 and a molecular weight of 539.46 g/mol. Its IUPAC name is 2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111686029
• Molecular Formula: C23H34IN5O2
• Molecular Weight: 539.46 g/mol
• Exact Mass: 539.18
• IUPAC Name: 2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(N2CCOC(C)C2)nc1)NCC(C)Oc1cccc(C)c1.I
• InChI: InChI=1S/C23H33N5O2.HI/c1-17-6-5-7-21(12-17)30-18(2)13-26-23(24-4)27-15-20-8-9-22(25-14-20)28-10-11-29-19(3)16-28;/h5-9,12,14,18-19H,10-11,13,15-16H2,1-4H3,(H2,24,26,27);1H
• InChIKey: WOSCJAYAMCHKCF-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• 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': '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 2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide (CID 111686029) is 2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCOC(C)C2)nc1)NCC(C)Oc1cccc(C)c1.I.

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

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

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

2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111686029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).