1-[2-(2,6-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide

C19H22F2IN3O — CID 111950470

About 1-[2-(2,6-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide

1-[2-(2,6-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 111950470) has the molecular formula C19H22F2IN3O and a molecular weight of 473.31 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,6-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
• PubChem CID: 111950470
• Molecular Formula: C19H22F2IN3O
• Molecular Weight: 473.31 g/mol
• Exact Mass: 473.08
• IUPAC Name: 1-[2-(2,6-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCc1c(F)cccc1F)NCC1Cc2ccccc2O1.I
• InChI: InChI=1S/C19H21F2N3O.HI/c1-22-19(23-10-9-15-16(20)6-4-7-17(15)21)24-12-14-11-13-5-2-3-8-18(13)25-14;/h2-8,14H,9-12H2,1H3,(H2,22,23,24);1H
• InChIKey: JJGYUUPHWXFRLW-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 45.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.31
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide (CID 111950470) is 1-[2-(2,6-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,6-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,6-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCc1c(F)cccc1F)NCC1Cc2ccccc2O1.I.

What is the InChIKey of 1-[2-(2,6-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide?

The InChIKey is JJGYUUPHWXFRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O.HI/c1-22-19(23-10-9-15-16(20)6-4-7-17(15)21)24-12-14-11-13-5-2-3-8-18(13)25-14;/h2-8,14H,9-12H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(2,6-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide?

1-[2-(2,6-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 473.31 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,6-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111950470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).