1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide

C22H37IN4O3 — CID 111574450

About 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111574450) has the molecular formula C22H37IN4O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
• PubChem CID: 111574450
• Molecular Formula: C22H37IN4O3
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.19
• IUPAC Name: 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N1CCCCC1)NCCCc1ccc(OC)c(OCC)c1.I
• InChI: InChI=1S/C22H36N4O3.HI/c1-4-23-22(25-17-21(27)26-14-7-6-8-15-26)24-13-9-10-18-11-12-19(28-3)20(16-18)29-5-2;/h11-12,16H,4-10,13-15,17H2,1-3H3,(H2,23,24,25);1H
• InChIKey: YQPSQWFTPZNQTO-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111574450) is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCCCC1)NCCCc1ccc(OC)c(OCC)c1.I.

What is the InChIKey of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?

The InChIKey is YQPSQWFTPZNQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3.HI/c1-4-23-22(25-17-21(27)26-14-7-6-8-15-26)24-13-9-10-18-11-12-19(28-3)20(16-18)29-5-2;/h11-12,16H,4-10,13-15,17H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111574450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).