2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C17H27IN6 — CID 111938706

IUPAC2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCc1nncn1CC.I
InChIInChI=1S/C17H26N6.HI/c1-5-18-17(20-11-16-22-21-12-23(16)6-2)19-10-15-8-7-13(3)9-14(15)4;/h7-9,12H,5-6,10-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyZOFWYIBKTGYIDE-UHFFFAOYSA-N
MW442.35 g/mol
LogP2.79
Rot. Bonds6

About 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111938706) has the molecular formula C17H27IN6 and a molecular weight of 442.35 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111938706
Molecular FormulaC17H27IN6
Molecular Weight442.35 g/mol
Exact Mass442.13
IUPAC Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCc1nncn1CC.I
InChIInChI=1S/C17H26N6.HI/c1-5-18-17(20-11-16-22-21-12-23(16)6-2)19-10-15-8-7-13(3)9-14(15)4;/h7-9,12H,5-6,10-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyZOFWYIBKTGYIDE-UHFFFAOYSA-N
XLogP2.79
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700652
2-benzyl-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 75369574
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111201375
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111176862
1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111694800
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225204
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine
CID 111938481
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111937891
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967811
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111244220
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111938287
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110979890

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111938706) is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1C)NCc1nncn1CC.I.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZOFWYIBKTGYIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6.HI/c1-5-18-17(20-11-16-22-21-12-23(16)6-2)19-10-15-8-7-13(3)9-14(15)4;/h7-9,12H,5-6,10-11H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 442.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111938706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).