2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide

C19H32Cl2IN5 — CID 111197621

About 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide

2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111197621) has the molecular formula C19H32Cl2IN5 and a molecular weight of 528.31 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111197621
• Molecular Formula: C19H32Cl2IN5
• Molecular Weight: 528.31 g/mol
• Exact Mass: 527.11
• IUPAC Name: 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC(C)N1CCN(CC)CC1.I
• InChI: InChI=1S/C19H31Cl2N5.HI/c1-4-22-19(24-14-16-6-7-17(20)12-18(16)21)23-13-15(3)26-10-8-25(5-2)9-11-26;/h6-7,12,15H,4-5,8-11,13-14H2,1-3H3,(H2,22,23,24);1H
• InChIKey: XFYQXTBPLKZUGX-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.31
LogP ≤ 5	3.69
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 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111197621) is 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC(C)N1CCN(CC)CC1.I.

What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is XFYQXTBPLKZUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31Cl2N5.HI/c1-4-22-19(24-14-16-6-7-17(20)12-18(16)21)23-13-15(3)26-10-8-25(5-2)9-11-26;/h6-7,12,15H,4-5,8-11,13-14H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide?

2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 528.31 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111197621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).