1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C22H40IN5OS — CID 111284748

About 1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111284748) has the molecular formula C22H40IN5OS and a molecular weight of 549.57 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111284748
• Molecular Formula: C22H40IN5OS
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.20
• IUPAC Name: 1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)CN1CCCCC1)NCC(c1cccs1)N1CCOCC1.I
• InChI: InChI=1S/C22H39N5OS.HI/c1-3-23-22(24-16-19(2)18-26-9-5-4-6-10-26)25-17-20(21-8-7-15-29-21)27-11-13-28-14-12-27;/h7-8,15,19-20H,3-6,9-14,16-18H2,1-2H3,(H2,23,24,25);1H
• InChIKey: QZSMCFHLCZOOFA-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	3.42
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-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111284748) is 1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(C)CN1CCCCC1)NCC(c1cccs1)N1CCOCC1.I.

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

The InChIKey is QZSMCFHLCZOOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5OS.HI/c1-3-23-22(24-16-19(2)18-26-9-5-4-6-10-26)25-17-20(21-8-7-15-29-21)27-11-13-28-14-12-27;/h7-8,15,19-20H,3-6,9-14,16-18H2,1-2H3,(H2,23,24,25);1H.

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

1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 549.57 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111284748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).