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

C22H32IN5O2 — CID 111169501

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

1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111169501) has the molecular formula C22H32IN5O2 and a molecular weight of 525.44 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111169501
• Molecular Formula: C22H32IN5O2
• Molecular Weight: 525.44 g/mol
• Exact Mass: 525.16
• IUPAC Name: 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(OC)cc1)NCc1ccc(N2CCOC(C)C2)nc1.I
• InChI: InChI=1S/C22H31N5O2.HI/c1-17-16-27(12-13-29-17)21-9-6-19(14-25-21)15-26-22(23-2)24-11-10-18-4-7-20(28-3)8-5-18;/h4-9,14,17H,10-13,15-16H2,1-3H3,(H2,23,24,26);1H
• InChIKey: HQRIZFSFWZDKHI-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	2.84
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 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111169501) is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(OC)cc1)NCc1ccc(N2CCOC(C)C2)nc1.I.

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

The InChIKey is HQRIZFSFWZDKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2.HI/c1-17-16-27(12-13-29-17)21-9-6-19(14-25-21)15-26-22(23-2)24-11-10-18-4-7-20(28-3)8-5-18;/h4-9,14,17H,10-13,15-16H2,1-3H3,(H2,23,24,26);1H.

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

1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 525.44 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111169501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).