1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C22H34IN5OS — CID 111369670

About 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111369670) has the molecular formula C22H34IN5OS and a molecular weight of 543.52 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111369670
• Molecular Formula: C22H34IN5OS
• Molecular Weight: 543.52 g/mol
• Exact Mass: 543.15
• IUPAC Name: 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(-c2ccccc2)cs1)NCC1CN(CC(C)C)CCO1.I
• InChI: InChI=1S/C22H33N5OS.HI/c1-4-23-22(24-12-19-15-27(10-11-28-19)14-17(2)3)25-13-21-26-20(16-29-21)18-8-6-5-7-9-18;/h5-9,16-17,19H,4,10-15H2,1-3H3,(H2,23,24,25);1H
• InChIKey: LLTRPPFDQXQNSJ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.52
LogP ≤ 5	3.84
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-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111369670) is 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(-c2ccccc2)cs1)NCC1CN(CC(C)C)CCO1.I.

What is the InChIKey of 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is LLTRPPFDQXQNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS.HI/c1-4-23-22(24-12-19-15-27(10-11-28-19)14-17(2)3)25-13-21-26-20(16-29-21)18-8-6-5-7-9-18;/h5-9,16-17,19H,4,10-15H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 543.52 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111369670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).