1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide

C24H37IN6O2 — CID 109461201

About 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide

1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (PubChem CID 109461201) has the molecular formula C24H37IN6O2 and a molecular weight of 568.50 g/mol. Its IUPAC name is 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109461201
• Molecular Formula: C24H37IN6O2
• Molecular Weight: 568.50 g/mol
• Exact Mass: 568.20
• IUPAC Name: 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
• SMILES: CCN1CCN(c2ccc(CN/C(=N\C)Nc3cccc(OCCCOC)c3)cn2)CC1.I
• InChI: InChI=1S/C24H36N6O2.HI/c1-4-29-11-13-30(14-12-29)23-10-9-20(18-26-23)19-27-24(25-2)28-21-7-5-8-22(17-21)32-16-6-15-31-3;/h5,7-10,17-18H,4,6,11-16,19H2,1-3H3,(H2,25,27,28);1H
• InChIKey: TVQVSUUAHJXTGK-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 74.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.50
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (CID 109461201) is 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is CCN1CCN(c2ccc(CN/C(=N\C)Nc3cccc(OCCCOC)c3)cn2)CC1.I.

What is the InChIKey of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?

The InChIKey is TVQVSUUAHJXTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O2.HI/c1-4-29-11-13-30(14-12-29)23-10-9-20(18-26-23)19-27-24(25-2)28-21-7-5-8-22(17-21)32-16-6-15-31-3;/h5,7-10,17-18H,4,6,11-16,19H2,1-3H3,(H2,25,27,28);1H.

What are the key properties of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?

1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide has a molecular weight of 568.50 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109461201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).