1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide

C22H32ClIN6 — CID 111294112

About 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide

1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111294112) has the molecular formula C22H32ClIN6 and a molecular weight of 542.90 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111294112
• Molecular Formula: C22H32ClIN6
• Molecular Weight: 542.90 g/mol
• Exact Mass: 542.14
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)N(C)Cc1ccc(Cl)cc1.I
• InChI: InChI=1S/C22H31ClN6.HI/c1-4-24-22(28(3)17-18-5-7-20(23)8-6-18)26-16-19-9-10-25-21(15-19)29-13-11-27(2)12-14-29;/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,24,26);1H
• InChIKey: JEQKJRNWVYYVHL-UHFFFAOYSA-N
• XLogP: 3.70
• 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	542.90
LogP ≤ 5	3.70
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 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111294112) is 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)N(C)Cc1ccc(Cl)cc1.I.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is JEQKJRNWVYYVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN6.HI/c1-4-24-22(28(3)17-18-5-7-20(23)8-6-18)26-16-19-9-10-25-21(15-19)29-13-11-27(2)12-14-29;/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,24,26);1H.

What are the key properties of 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 542.90 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111294112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).