1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide

C21H35IN4O3S — CID 111142324

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111142324) has the molecular formula C21H35IN4O3S and a molecular weight of 550.51 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
• PubChem CID: 111142324
• Molecular Formula: C21H35IN4O3S
• Molecular Weight: 550.51 g/mol
• Exact Mass: 550.15
• IUPAC Name: 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccccc1OC)N1CCCCC1)NC1CCS(=O)(=O)C1.I
• InChI: InChI=1S/C21H34N4O3S.HI/c1-3-22-21(24-17-11-14-29(26,27)16-17)23-15-19(25-12-7-4-8-13-25)18-9-5-6-10-20(18)28-2;/h5-6,9-10,17,19H,3-4,7-8,11-16H2,1-2H3,(H2,22,23,24);1H
• InChIKey: MNYYJGNKQOHFMV-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	2.58
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-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide (CID 111142324) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1OC)N1CCCCC1)NC1CCS(=O)(=O)C1.I.

What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide?

The InChIKey is MNYYJGNKQOHFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S.HI/c1-3-22-21(24-17-11-14-29(26,27)16-17)23-15-19(25-12-7-4-8-13-25)18-9-5-6-10-20(18)28-2;/h5-6,9-10,17,19H,3-4,7-8,11-16H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide?

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 550.51 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111142324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).