1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

C21H37IN4O2 — CID 111679749

About 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111679749) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111679749
• Molecular Formula: C21H37IN4O2
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.20
• IUPAC Name: 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)Oc1cccc(OC)c1)NCC1CCCN(CC)C1.I
• InChI: InChI=1S/C21H36N4O2.HI/c1-5-22-21(24-15-18-9-8-12-25(6-2)16-18)23-14-17(3)27-20-11-7-10-19(13-20)26-4;/h7,10-11,13,17-18H,5-6,8-9,12,14-16H2,1-4H3,(H2,22,23,24);1H
• InChIKey: GHKCJUQTJZDHAH-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	3.37
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 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (CID 111679749) is 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1cccc(OC)c1)NCC1CCCN(CC)C1.I.

What is the InChIKey of 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?

The InChIKey is GHKCJUQTJZDHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-5-22-21(24-15-18-9-8-12-25(6-2)16-18)23-14-17(3)27-20-11-7-10-19(13-20)26-4;/h7,10-11,13,17-18H,5-6,8-9,12,14-16H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?

1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111679749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).