1-[2-(3,5-dimethylphenyl)ethyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C24H37IN6 — CID 111649649

About 1-[2-(3,5-dimethylphenyl)ethyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(3,5-dimethylphenyl)ethyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111649649) has the molecular formula C24H37IN6 and a molecular weight of 536.51 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)ethyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,5-dimethylphenyl)ethyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111649649
• Molecular Formula: C24H37IN6
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.21
• IUPAC Name: 1-[2-(3,5-dimethylphenyl)ethyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: CCN1CCN(c2ccc(CN/C(=N/C)NCCc3cc(C)cc(C)c3)cn2)CC1.I
• InChI: InChI=1S/C24H36N6.HI/c1-5-29-10-12-30(13-11-29)23-7-6-22(17-27-23)18-28-24(25-4)26-9-8-21-15-19(2)14-20(3)16-21;/h6-7,14-17H,5,8-13,18H2,1-4H3,(H2,25,26,28);1H
• InChIKey: FLAKNYVZICYGKI-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	3.37
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-(3,5-dimethylphenyl)ethyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111649649) is 1-[2-(3,5-dimethylphenyl)ethyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)ethyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,5-dimethylphenyl)ethyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is CCN1CCN(c2ccc(CN/C(=N/C)NCCc3cc(C)cc(C)c3)cn2)CC1.I.

What is the InChIKey of 1-[2-(3,5-dimethylphenyl)ethyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is FLAKNYVZICYGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6.HI/c1-5-29-10-12-30(13-11-29)23-7-6-22(17-27-23)18-28-24(25-4)26-9-8-21-15-19(2)14-20(3)16-21;/h6-7,14-17H,5,8-13,18H2,1-4H3,(H2,25,26,28);1H.

What are the key properties of 1-[2-(3,5-dimethylphenyl)ethyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

1-[2-(3,5-dimethylphenyl)ethyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 536.51 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-dimethylphenyl)ethyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111649649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).