2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

C21H29IN4O3S — CID 111141022

About 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111141022) has the molecular formula C21H29IN4O3S and a molecular weight of 544.46 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
• PubChem CID: 111141022
• Molecular Formula: C21H29IN4O3S
• Molecular Weight: 544.46 g/mol
• Exact Mass: 544.10
• IUPAC Name: 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(Oc2ccc(C)c(C)c2)c1)NC1CCS(=O)(=O)C1.I
• InChI: InChI=1S/C21H28N4O3S.HI/c1-4-22-21(25-18-8-10-29(26,27)14-18)24-13-17-7-9-23-20(12-17)28-19-6-5-15(2)16(3)11-19;/h5-7,9,11-12,18H,4,8,10,13-14H2,1-3H3,(H2,22,24,25);1H
• InChIKey: WYKYJFFPMJDYLZ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 92.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.46
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (CID 111141022) is 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccnc(Oc2ccc(C)c(C)c2)c1)NC1CCS(=O)(=O)C1.I.

What is the InChIKey of 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?

The InChIKey is WYKYJFFPMJDYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S.HI/c1-4-22-21(25-18-8-10-29(26,27)14-18)24-13-17-7-9-23-20(12-17)28-19-6-5-15(2)16(3)11-19;/h5-7,9,11-12,18H,4,8,10,13-14H2,1-3H3,(H2,22,24,25);1H.

What are the key properties of 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?

2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 544.46 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111141022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).