1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C20H27F2IN4O — CID 111007374

About 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111007374) has the molecular formula C20H27F2IN4O and a molecular weight of 504.36 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111007374
• Molecular Formula: C20H27F2IN4O
• Molecular Weight: 504.36 g/mol
• Exact Mass: 504.12
• IUPAC Name: 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1c(F)cccc1F)NCC(c1ccco1)N1CCCC1.I
• InChI: InChI=1S/C20H26F2N4O.HI/c1-23-20(24-10-9-15-16(21)6-4-7-17(15)22)25-14-18(19-8-5-13-27-19)26-11-2-3-12-26;/h4-8,13,18H,2-3,9-12,14H2,1H3,(H2,23,24,25);1H
• InChIKey: JBOYLRFIKIXZTB-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 52.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.36
LogP ≤ 5	3.72
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-[2-(2,6-difluorophenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111007374) is 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1c(F)cccc1F)NCC(c1ccco1)N1CCCC1.I.

What is the InChIKey of 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is JBOYLRFIKIXZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O.HI/c1-23-20(24-10-9-15-16(21)6-4-7-17(15)22)25-14-18(19-8-5-13-27-19)26-11-2-3-12-26;/h4-8,13,18H,2-3,9-12,14H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 504.36 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111007374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).