2-[(2,5-difluorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide

C22H31F2IN4O2 — CID 111903530

About 2-[(2,5-difluorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide

2-[(2,5-difluorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111903530) has the molecular formula C22H31F2IN4O2 and a molecular weight of 548.42 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2,5-difluorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111903530
• Molecular Formula: C22H31F2IN4O2
• Molecular Weight: 548.42 g/mol
• Exact Mass: 548.15
• IUPAC Name: 2-[(2,5-difluorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(F)ccc1F)NCC(c1ccc(OC)c(OC)c1)N(C)C.I
• InChI: InChI=1S/C22H30F2N4O2.HI/c1-6-25-22(26-13-16-11-17(23)8-9-18(16)24)27-14-19(28(2)3)15-7-10-20(29-4)21(12-15)30-5;/h7-12,19H,6,13-14H2,1-5H3,(H2,25,26,27);1H
• InChIKey: QQFMGHBDFHPPGC-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.42
LogP ≤ 5	3.96
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 2-[(2,5-difluorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide (CID 111903530) is 2-[(2,5-difluorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1F)NCC(c1ccc(OC)c(OC)c1)N(C)C.I.

What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide?

The InChIKey is QQFMGHBDFHPPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N4O2.HI/c1-6-25-22(26-13-16-11-17(23)8-9-18(16)24)27-14-19(28(2)3)15-7-10-20(29-4)21(12-15)30-5;/h7-12,19H,6,13-14H2,1-5H3,(H2,25,26,27);1H.

What are the key properties of 2-[(2,5-difluorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide?

2-[(2,5-difluorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 548.42 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,5-difluorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111903530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).