1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

C22H39IN4O2 — CID 109493864

About 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 109493864) has the molecular formula C22H39IN4O2 and a molecular weight of 518.48 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 109493864
• Molecular Formula: C22H39IN4O2
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.21
• IUPAC Name: 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCC1CCCN(CC)C1.I
• InChI: InChI=1S/C22H38N4O2.HI/c1-5-23-22(24-14-18-8-7-13-26(6-2)16-18)25-15-21(27)19-9-11-20(12-10-19)28-17(3)4;/h9-12,17-18,21,27H,5-8,13-16H2,1-4H3,(H2,23,24,25);1H
• InChIKey: IMXUXGDJPWRHRG-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
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-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (CID 109493864) is 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCC1CCCN(CC)C1.I.

What is the InChIKey of 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is IMXUXGDJPWRHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2.HI/c1-5-23-22(24-14-18-8-7-13-26(6-2)16-18)25-15-21(27)19-9-11-20(12-10-19)28-17(3)4;/h9-12,17-18,21,27H,5-8,13-16H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 518.48 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 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-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109493864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).