3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine

C18H28N6O2 — CID 111517264

IUPAC3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine
SMILESCCc1nncn1CCN/C(=N\C)N(C)CCOc1ccc(OC)cc1
InChIInChI=1S/C18H28N6O2/c1-5-17-22-21-14-24(17)11-10-20-18(19-2)23(3)12-13-26-16-8-6-15(25-4)7-9-16/h6-9,14H,5,10-13H2,1-4H3,(H,19,20)
InChIKeyYLUZSCCFLBRZSX-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.44
Rot. Bonds9

About 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine

3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine (PubChem CID 111517264) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine
PubChem CID111517264
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine
SMILESCCc1nncn1CCN/C(=N\C)N(C)CCOc1ccc(OC)cc1
InChIInChI=1S/C18H28N6O2/c1-5-17-22-21-14-24(17)11-10-20-18(19-2)23(3)12-13-26-16-8-6-15(25-4)7-9-16/h6-9,14H,5,10-13H2,1-4H3,(H,19,20)
InChIKeyYLUZSCCFLBRZSX-UHFFFAOYSA-N
XLogP1.44
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine
CID 111513958
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111513992
1-[(4-ethylphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111514222
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111513991
1-[2-(4-chlorophenoxy)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine
CID 111308290
1-[2-(4-chlorophenoxy)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide
CID 136923605
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111519329
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111308178
1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111984733
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111700218
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111700932
1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111158390

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine (CID 111517264) is 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine is CCc1nncn1CCN/C(=N\C)N(C)CCOc1ccc(OC)cc1.
What is the InChIKey of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine?
The InChIKey is YLUZSCCFLBRZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-5-17-22-21-14-24(17)11-10-20-18(19-2)23(3)12-13-26-16-8-6-15(25-4)7-9-16/h6-9,14H,5,10-13H2,1-4H3,(H,19,20).
What are the key properties of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine?
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine has a molecular weight of 360.46 g/mol, XLogP of 1.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111517264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).