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

C20H28ClIN6 — CID 111130931

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

1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111130931) has the molecular formula C20H28ClIN6 and a molecular weight of 514.84 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111130931
• Molecular Formula: C20H28ClIN6
• Molecular Weight: 514.84 g/mol
• Exact Mass: 514.11
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(Cl)cc1)NCc1ccnc(N2CCN(C)CC2)c1.I
• InChI: InChI=1S/C20H27ClN6.HI/c1-22-20(24-14-16-3-5-18(21)6-4-16)25-15-17-7-8-23-19(13-17)27-11-9-26(2)10-12-27;/h3-8,13H,9-12,14-15H2,1-2H3,(H2,22,24,25);1H
• InChIKey: RQEBAFZVZUELIM-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.84
LogP ≤ 5	2.97
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-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111130931) is 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(Cl)cc1)NCc1ccnc(N2CCN(C)CC2)c1.I.

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

The InChIKey is RQEBAFZVZUELIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6.HI/c1-22-20(24-14-16-3-5-18(21)6-4-16)25-15-17-7-8-23-19(13-17)27-11-9-26(2)10-12-27;/h3-8,13H,9-12,14-15H2,1-2H3,(H2,22,24,25);1H.

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

1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 514.84 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111130931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).