2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide

C21H34IN5S — CID 111533478

About 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide

2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111533478) has the molecular formula C21H34IN5S and a molecular weight of 515.51 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111533478
• Molecular Formula: C21H34IN5S
• Molecular Weight: 515.51 g/mol
• Exact Mass: 515.16
• IUPAC Name: 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(Cc1ccccc1)N(C)C)NCCc1ncc(CC)s1.I
• InChI: InChI=1S/C21H33N5S.HI/c1-5-19-16-24-20(27-19)12-13-23-21(22-6-2)25-15-18(26(3)4)14-17-10-8-7-9-11-17;/h7-11,16,18H,5-6,12-15H2,1-4H3,(H2,22,23,25);1H
• InChIKey: HSLWSBMXSHCRDB-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	3.59
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 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (CID 111533478) is 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(Cc1ccccc1)N(C)C)NCCc1ncc(CC)s1.I.

What is the InChIKey of 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?

The InChIKey is HSLWSBMXSHCRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5S.HI/c1-5-19-16-24-20(27-19)12-13-23-21(22-6-2)25-15-18(26(3)4)14-17-10-8-7-9-11-17;/h7-11,16,18H,5-6,12-15H2,1-4H3,(H2,22,23,25);1H.

What are the key properties of 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?

2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 515.51 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111533478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).