2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

C22H31IN6O — CID 111863841

About 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111863841) has the molecular formula C22H31IN6O and a molecular weight of 522.44 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111863841
• Molecular Formula: C22H31IN6O
• Molecular Weight: 522.44 g/mol
• Exact Mass: 522.16
• IUPAC Name: 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccco1)N(C)C)NCCc1ccc(-n2cccn2)cc1.I
• InChI: InChI=1S/C22H30N6O.HI/c1-4-23-22(25-17-20(27(2)3)21-7-5-16-29-21)24-14-12-18-8-10-19(11-9-18)28-15-6-13-26-28;/h5-11,13,15-16,20H,4,12,14,17H2,1-3H3,(H2,23,24,25);1H
• InChIKey: UXNHJHBSNGNAHA-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 70.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.44
LogP ≤ 5	3.48
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-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 111863841) is 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccco1)N(C)C)NCCc1ccc(-n2cccn2)cc1.I.

What is the InChIKey of 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is UXNHJHBSNGNAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O.HI/c1-4-23-22(25-17-20(27(2)3)21-7-5-16-29-21)24-14-12-18-8-10-19(11-9-18)28-15-6-13-26-28;/h5-11,13,15-16,20H,4,12,14,17H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 522.44 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111863841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).