1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide

C21H32IN5OS — CID 111582383

About 1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111582383) has the molecular formula C21H32IN5OS and a molecular weight of 529.49 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111582383
• Molecular Formula: C21H32IN5OS
• Molecular Weight: 529.49 g/mol
• Exact Mass: 529.14
• IUPAC Name: 1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1N1CCOCC1)NCC(C)(C)c1cccs1.I
• InChI: InChI=1S/C21H31N5OS.HI/c1-4-22-20(25-16-21(2,3)18-8-6-14-28-18)24-15-17-7-5-9-23-19(17)26-10-12-27-13-11-26;/h5-9,14H,4,10-13,15-16H2,1-3H3,(H2,22,24,25);1H
• InChIKey: LUKYYABQARLLGS-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	3.63
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-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111582383) is 1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1N1CCOCC1)NCC(C)(C)c1cccs1.I.

What is the InChIKey of 1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is LUKYYABQARLLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS.HI/c1-4-22-20(25-16-21(2,3)18-8-6-14-28-18)24-15-17-7-5-9-23-19(17)26-10-12-27-13-11-26;/h5-9,14H,4,10-13,15-16H2,1-3H3,(H2,22,24,25);1H.

What are the key properties of 1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 529.49 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111582383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).