1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C21H27F2IN4O — CID 111920760

About 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111920760) has the molecular formula C21H27F2IN4O and a molecular weight of 516.37 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111920760
• Molecular Formula: C21H27F2IN4O
• Molecular Weight: 516.37 g/mol
• Exact Mass: 516.12
• IUPAC Name: 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(COC)cc1)NC1CCN(c2ccc(F)cc2F)C1.I
• InChI: InChI=1S/C21H26F2N4O.HI/c1-24-21(25-12-15-3-5-16(6-4-15)14-28-2)26-18-9-10-27(13-18)20-8-7-17(22)11-19(20)23;/h3-8,11,18H,9-10,12-14H2,1-2H3,(H2,24,25,26);1H
• InChIKey: MTTOKAKAUBBZID-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.37
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111920760) is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(COC)cc1)NC1CCN(c2ccc(F)cc2F)C1.I.

What is the InChIKey of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is MTTOKAKAUBBZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O.HI/c1-24-21(25-12-15-3-5-16(6-4-15)14-28-2)26-18-9-10-27(13-18)20-8-7-17(22)11-19(20)23;/h3-8,11,18H,9-10,12-14H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 516.37 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111920760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).