3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C22H32FIN6 — CID 111285876

About 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111285876) has the molecular formula C22H32FIN6 and a molecular weight of 526.44 g/mol. Its IUPAC name is 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
• PubChem CID: 111285876
• Molecular Formula: C22H32FIN6
• Molecular Weight: 526.44 g/mol
• Exact Mass: 526.17
• IUPAC Name: 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
• SMILES: CCN1CCN(c2cc(CN/C(=N/C)N(C)Cc3cccc(F)c3)ccn2)CC1.I
• InChI: InChI=1S/C22H31FN6.HI/c1-4-28-10-12-29(13-11-28)21-15-18(8-9-25-21)16-26-22(24-2)27(3)17-19-6-5-7-20(23)14-19;/h5-9,14-15H,4,10-13,16-17H2,1-3H3,(H,24,26);1H
• InChIKey: CMYHTTDVADHNER-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 47.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.44
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
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 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?

The IUPAC name of 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111285876) is 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

What is the SMILES notation for 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?

The canonical SMILES for 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is CCN1CCN(c2cc(CN/C(=N/C)N(C)Cc3cccc(F)c3)ccn2)CC1.I.

What is the InChIKey of 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?

The InChIKey is CMYHTTDVADHNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN6.HI/c1-4-28-10-12-29(13-11-28)21-15-18(8-9-25-21)16-26-22(24-2)27(3)17-19-6-5-7-20(23)14-19;/h5-9,14-15H,4,10-13,16-17H2,1-3H3,(H,24,26);1H.

What are the key properties of 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?

3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 526.44 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111285876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).