1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C23H36IN5OS — CID 111284200

About 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111284200) has the molecular formula C23H36IN5OS and a molecular weight of 557.55 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111284200
• Molecular Formula: C23H36IN5OS
• Molecular Weight: 557.55 g/mol
• Exact Mass: 557.17
• IUPAC Name: 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCC(c1ccccc1)N(C)C.I
• InChI: InChI=1S/C23H35N5OS.HI/c1-4-24-23(25-17-20(27(2)3)19-9-6-5-7-10-19)26-18-21(22-11-8-16-30-22)28-12-14-29-15-13-28;/h5-11,16,20-21H,4,12-15,17-18H2,1-3H3,(H2,24,25,26);1H
• InChIKey: SLKMVJNUXHXFSY-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.55
LogP ≤ 5	3.60
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-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111284200) is 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCC(c1ccccc1)N(C)C.I.

What is the InChIKey of 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is SLKMVJNUXHXFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5OS.HI/c1-4-24-23(25-17-20(27(2)3)19-9-6-5-7-10-19)26-18-21(22-11-8-16-30-22)28-12-14-29-15-13-28;/h5-11,16,20-21H,4,12-15,17-18H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 557.55 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111284200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).