2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide

C23H39IN6O — CID 111303796

About 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide

2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111303796) has the molecular formula C23H39IN6O and a molecular weight of 542.51 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
• PubChem CID: 111303796
• Molecular Formula: C23H39IN6O
• Molecular Weight: 542.51 g/mol
• Exact Mass: 542.22
• IUPAC Name: 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)Cn1nc(C)cc1C)NCC(c1ccco1)N1CCCCC1.I
• InChI: InChI=1S/C23H38N6O.HI/c1-5-24-23(25-15-18(2)17-29-20(4)14-19(3)27-29)26-16-21(22-10-9-13-30-22)28-11-7-6-8-12-28;/h9-10,13-14,18,21H,5-8,11-12,15-17H2,1-4H3,(H2,24,25,26);1H
• InChIKey: PLYBZTSTGAUMFD-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 70.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide?

The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide (CID 111303796) is 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Cn1nc(C)cc1C)NCC(c1ccco1)N1CCCCC1.I.

What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide?

The InChIKey is PLYBZTSTGAUMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O.HI/c1-5-24-23(25-15-18(2)17-29-20(4)14-19(3)27-29)26-16-21(22-10-9-13-30-22)28-11-7-6-8-12-28;/h9-10,13-14,18,21H,5-8,11-12,15-17H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide?

2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 542.51 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111303796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).