2-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

C22H45IN4O2 — CID 111647407

About 2-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

2-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111647407) has the molecular formula C22H45IN4O2 and a molecular weight of 524.53 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111647407
• Molecular Formula: C22H45IN4O2
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.26
• IUPAC Name: 2-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)N1CC(C)CC(C)C1)NCCCOCC1CCOC1.I
• InChI: InChI=1S/C22H44N4O2.HI/c1-6-23-21(24-9-7-10-27-15-20-8-11-28-16-20)25-17-22(4,5)26-13-18(2)12-19(3)14-26;/h18-20H,6-17H2,1-5H3,(H2,23,24,25);1H
• InChIKey: KXFWXLYSULKQFW-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	3.36
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 2-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (CID 111647407) is 2-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)N1CC(C)CC(C)C1)NCCCOCC1CCOC1.I.

What is the InChIKey of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is KXFWXLYSULKQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O2.HI/c1-6-23-21(24-9-7-10-27-15-20-8-11-28-16-20)25-17-22(4,5)26-13-18(2)12-19(3)14-26;/h18-20H,6-17H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?

2-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 524.53 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111647407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).