1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

C20H39IN6O — CID 111370170

About 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (PubChem CID 111370170) has the molecular formula C20H39IN6O and a molecular weight of 506.48 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111370170
• Molecular Formula: C20H39IN6O
• Molecular Weight: 506.48 g/mol
• Exact Mass: 506.22
• IUPAC Name: 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1nc(C(C)C)no1)NCCCN1CCCCC1C.I
• InChI: InChI=1S/C20H38N6O.HI/c1-5-21-20(23-13-9-15-26-14-7-6-10-17(26)4)22-12-8-11-18-24-19(16(2)3)25-27-18;/h16-17H,5-15H2,1-4H3,(H2,21,22,23);1H
• InChIKey: WLBVVSAMBQVQGQ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 78.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (CID 111370170) is 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1nc(C(C)C)no1)NCCCN1CCCCC1C.I.

What is the InChIKey of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?

The InChIKey is WLBVVSAMBQVQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O.HI/c1-5-21-20(23-13-9-15-26-14-7-6-10-17(26)4)22-12-8-11-18-24-19(16(2)3)25-27-18;/h16-17H,5-15H2,1-4H3,(H2,21,22,23);1H.

What are the key properties of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?

1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide has a molecular weight of 506.48 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111370170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).