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

C22H32F2IN5O — CID 111791341

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

1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111791341) has the molecular formula C22H32F2IN5O and a molecular weight of 547.43 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111791341
• Molecular Formula: C22H32F2IN5O
• Molecular Weight: 547.43 g/mol
• Exact Mass: 547.16
• IUPAC Name: 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCC(c1c(F)cccc1F)N(C)C)NCC(c1ccco1)N1CCCC1.I
• InChI: InChI=1S/C22H31F2N5O.HI/c1-25-22(26-14-18(20-10-7-13-30-20)29-11-4-5-12-29)27-15-19(28(2)3)21-16(23)8-6-9-17(21)24;/h6-10,13,18-19H,4-5,11-12,14-15H2,1-3H3,(H2,25,26,27);1H
• InChIKey: IXLFHIRUMYMQCZ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 56.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.43
LogP ≤ 5	3.78
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-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111791341) is 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCC(c1c(F)cccc1F)N(C)C)NCC(c1ccco1)N1CCCC1.I.

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

The InChIKey is IXLFHIRUMYMQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N5O.HI/c1-25-22(26-14-18(20-10-7-13-30-20)29-11-4-5-12-29)27-15-19(28(2)3)21-16(23)8-6-9-17(21)24;/h6-10,13,18-19H,4-5,11-12,14-15H2,1-3H3,(H2,25,26,27);1H.

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

1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 547.43 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111791341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).