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

C22H39IN4O2 — CID 109491663

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

1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 109491663) has the molecular formula C22H39IN4O2 and a molecular weight of 518.48 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 109491663
• Molecular Formula: C22H39IN4O2
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.21
• IUPAC Name: 1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCC1CCCCN1CC.I
• InChI: InChI=1S/C22H38N4O2.HI/c1-5-23-22(24-15-19-11-7-8-13-26(19)6-2)25-16-21(27)18-10-9-12-20(14-18)28-17(3)4;/h9-10,12,14,17,19,21,27H,5-8,11,13,15-16H2,1-4H3,(H2,23,24,25);1H
• InChIKey: ZQLUBXNSJWKILY-UHFFFAOYSA-N
• XLogP: 3.55
• 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	3.55
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-2-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (CID 109491663) is 1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCC1CCCCN1CC.I.

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

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

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

1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 518.48 g/mol, XLogP of 3.55, 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-2-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109491663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).