1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C23H33IN6 — CID 119140282

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

1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 119140282) has the molecular formula C23H33IN6 and a molecular weight of 520.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 119140282
• Molecular Formula: C23H33IN6
• Molecular Weight: 520.46 g/mol
• Exact Mass: 520.18
• IUPAC Name: 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(N2CCN(C)CC2)nc1)NCC1CCc2ccccc21.I
• InChI: InChI=1S/C23H32N6.HI/c1-24-23(27-17-20-9-8-19-5-3-4-6-21(19)20)26-16-18-7-10-22(25-15-18)29-13-11-28(2)12-14-29;/h3-7,10,15,20H,8-9,11-14,16-17H2,1-2H3,(H2,24,26,27);1H
• InChIKey: QDNFGXWMNOFGLI-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	2.85
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-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 119140282) is 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(N2CCN(C)CC2)nc1)NCC1CCc2ccccc21.I.

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

The InChIKey is QDNFGXWMNOFGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6.HI/c1-24-23(27-17-20-9-8-19-5-3-4-6-21(19)20)26-16-18-7-10-22(25-15-18)29-13-11-28(2)12-14-29;/h3-7,10,15,20H,8-9,11-14,16-17H2,1-2H3,(H2,24,26,27);1H.

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

1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 119140282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).