1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

C23H31F2IN4O2 — CID 111921646

About 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111921646) has the molecular formula C23H31F2IN4O2 and a molecular weight of 560.43 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111921646
• Molecular Formula: C23H31F2IN4O2
• Molecular Weight: 560.43 g/mol
• Exact Mass: 560.15
• IUPAC Name: 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(COC)cc1)NC1CCN(c2ccccc2OC(F)F)C1.I
• InChI: InChI=1S/C23H30F2N4O2.HI/c1-3-26-23(27-14-17-8-10-18(11-9-17)16-30-2)28-19-12-13-29(15-19)20-6-4-5-7-21(20)31-22(24)25;/h4-11,19,22H,3,12-16H2,1-2H3,(H2,26,27,28);1H
• InChIKey: BAPJOCKVRLRAAV-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.43
LogP ≤ 5	4.39
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-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111921646) is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(COC)cc1)NC1CCN(c2ccccc2OC(F)F)C1.I.

What is the InChIKey of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is BAPJOCKVRLRAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O2.HI/c1-3-26-23(27-14-17-8-10-18(11-9-17)16-30-2)28-19-12-13-29(15-19)20-6-4-5-7-21(20)31-22(24)25;/h4-11,19,22H,3,12-16H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 560.43 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111921646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).