1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C21H29IN6O2 — CID 111843381

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111843381) has the molecular formula C21H29IN6O2 and a molecular weight of 524.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111843381
• Molecular Formula: C21H29IN6O2
• Molecular Weight: 524.41 g/mol
• Exact Mass: 524.14
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(N2CCN(C)CC2)nc1)NCc1ccc2c(c1)OCO2.I
• InChI: InChI=1S/C21H28N6O2.HI/c1-22-21(24-12-16-3-5-18-19(11-16)29-15-28-18)25-14-17-4-6-20(23-13-17)27-9-7-26(2)8-10-27;/h3-6,11,13H,7-10,12,14-15H2,1-2H3,(H2,22,24,25);1H
• InChIKey: VQIQNUKNXGMTCG-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 74.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.41
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111843381) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(N2CCN(C)CC2)nc1)NCc1ccc2c(c1)OCO2.I.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is VQIQNUKNXGMTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2.HI/c1-22-21(24-12-16-3-5-18-19(11-16)29-15-28-18)25-14-17-4-6-20(23-13-17)27-9-7-26(2)8-10-27;/h3-6,11,13H,7-10,12,14-15H2,1-2H3,(H2,22,24,25);1H.

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 524.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111843381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).