2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide

C22H33IN6O2 — CID 111279596

About 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide (PubChem CID 111279596) has the molecular formula C22H33IN6O2 and a molecular weight of 540.45 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
• PubChem CID: 111279596
• Molecular Formula: C22H33IN6O2
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.17
• IUPAC Name: 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCn1nc(C)cc1C)NCCOc1ccc2c(c1)CCC(=O)N2.I
• InChI: InChI=1S/C22H32N6O2.HI/c1-4-23-22(24-10-5-12-28-17(3)14-16(2)27-28)25-11-13-30-19-7-8-20-18(15-19)6-9-21(29)26-20;/h7-8,14-15H,4-6,9-13H2,1-3H3,(H,26,29)(H2,23,24,25);1H
• InChIKey: UEOVNENOJSDNCH-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 92.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
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 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide (CID 111279596) is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide is CCN/C(=N\CCCn1nc(C)cc1C)NCCOc1ccc2c(c1)CCC(=O)N2.I.

What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide?

The InChIKey is UEOVNENOJSDNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2.HI/c1-4-23-22(24-10-5-12-28-17(3)14-16(2)27-28)25-11-13-30-19-7-8-20-18(15-19)6-9-21(29)26-20;/h7-8,14-15H,4-6,9-13H2,1-3H3,(H,26,29)(H2,23,24,25);1H.

What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide?

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111279596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).