1-[(3-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C20H28ClIN6 — CID 111177135

About 1-[(3-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-[(3-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111177135) has the molecular formula C20H28ClIN6 and a molecular weight of 514.84 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111177135
• Molecular Formula: C20H28ClIN6
• Molecular Weight: 514.84 g/mol
• Exact Mass: 514.11
• IUPAC Name: 1-[(3-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(N2CCN(C)CC2)nc1)NCc1cccc(Cl)c1.I
• InChI: InChI=1S/C20H27ClN6.HI/c1-22-20(24-13-16-4-3-5-18(21)12-16)25-15-17-6-7-19(23-14-17)27-10-8-26(2)9-11-27;/h3-7,12,14H,8-11,13,15H2,1-2H3,(H2,22,24,25);1H
• InChIKey: KDNVXGQKZYXJTN-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-[(3-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111177135) is 1-[(3-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCN(C)CC2)nc1)NCc1cccc(Cl)c1.I.

What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

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

What are the key properties of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-[(3-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-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-[(3-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111177135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).