1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide

C20H34F2IN5O — CID 111921332

About 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide

1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide (PubChem CID 111921332) has the molecular formula C20H34F2IN5O and a molecular weight of 525.43 g/mol. Its IUPAC name is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
• PubChem CID: 111921332
• Molecular Formula: C20H34F2IN5O
• Molecular Weight: 525.43 g/mol
• Exact Mass: 525.18
• IUPAC Name: 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
• SMILES: CCC(C)N(C)CCN/C(=N\C)NC1CCN(c2ccccc2OC(F)F)C1.I
• InChI: InChI=1S/C20H33F2N5O.HI/c1-5-15(2)26(4)13-11-24-20(23-3)25-16-10-12-27(14-16)17-8-6-7-9-18(17)28-19(21)22;/h6-9,15-16,19H,5,10-14H2,1-4H3,(H2,23,24,25);1H
• InChIKey: ZCIHMOLSTQDXLQ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.43
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide (CID 111921332) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide is CCC(C)N(C)CCN/C(=N\C)NC1CCN(c2ccccc2OC(F)F)C1.I.

What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?

The InChIKey is ZCIHMOLSTQDXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F2N5O.HI/c1-5-15(2)26(4)13-11-24-20(23-3)25-16-10-12-27(14-16)17-8-6-7-9-18(17)28-19(21)22;/h6-9,15-16,19H,5,10-14H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?

1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide has a molecular weight of 525.43 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111921332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).