1-(2,6-diethylphenyl)-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C23H34IN5O — CID 111049127

About 1-(2,6-diethylphenyl)-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-(2,6-diethylphenyl)-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111049127) has the molecular formula C23H34IN5O and a molecular weight of 523.46 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,6-diethylphenyl)-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111049127
• Molecular Formula: C23H34IN5O
• Molecular Weight: 523.46 g/mol
• Exact Mass: 523.18
• IUPAC Name: 1-(2,6-diethylphenyl)-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCc1cccc(CC)c1N/C(N)=N/Cc1ccc(N2CC(C)OC(C)C2)nc1.I
• InChI: InChI=1S/C23H33N5O.HI/c1-5-19-8-7-9-20(6-2)22(19)27-23(24)26-13-18-10-11-21(25-12-18)28-14-16(3)29-17(4)15-28;/h7-12,16-17H,5-6,13-15H2,1-4H3,(H3,24,26,27);1H
• InChIKey: QDZIHXNTKWWXJV-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 75.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.46
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2,6-diethylphenyl)-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,6-diethylphenyl)-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111049127) is 1-(2,6-diethylphenyl)-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2,6-diethylphenyl)-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2,6-diethylphenyl)-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/Cc1ccc(N2CC(C)OC(C)C2)nc1.I.

What is the InChIKey of 1-(2,6-diethylphenyl)-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is QDZIHXNTKWWXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O.HI/c1-5-19-8-7-9-20(6-2)22(19)27-23(24)26-13-18-10-11-21(25-12-18)28-14-16(3)29-17(4)15-28;/h7-12,16-17H,5-6,13-15H2,1-4H3,(H3,24,26,27);1H.

What are the key properties of 1-(2,6-diethylphenyl)-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-(2,6-diethylphenyl)-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 523.46 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-diethylphenyl)-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111049127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).