1-butyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C21H32F2IN7O — CID 111921642

About 1-butyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-butyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111921642) has the molecular formula C21H32F2IN7O and a molecular weight of 563.44 g/mol. Its IUPAC name is 1-butyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-butyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111921642
• Molecular Formula: C21H32F2IN7O
• Molecular Weight: 563.44 g/mol
• Exact Mass: 563.17
• IUPAC Name: 1-butyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCCCN/C(=N\Cc1nnc(C)n1C)NC1CCN(c2ccccc2OC(F)F)C1.I
• InChI: InChI=1S/C21H31F2N7O.HI/c1-4-5-11-24-21(25-13-19-28-27-15(2)29(19)3)26-16-10-12-30(14-16)17-8-6-7-9-18(17)31-20(22)23;/h6-9,16,20H,4-5,10-14H2,1-3H3,(H2,24,25,26);1H
• InChIKey: WOPZKMNAQICNCL-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.44
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-butyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-butyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111921642) is 1-butyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-butyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-butyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCCCN/C(=N\Cc1nnc(C)n1C)NC1CCN(c2ccccc2OC(F)F)C1.I.

What is the InChIKey of 1-butyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is WOPZKMNAQICNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N7O.HI/c1-4-5-11-24-21(25-13-19-28-27-15(2)29(19)3)26-16-10-12-30(14-16)17-8-6-7-9-18(17)31-20(22)23;/h6-9,16,20H,4-5,10-14H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-butyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

1-butyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 563.44 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111921642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).