1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine

C18H34N6O — CID 111494918

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine
SMILESCCc1nncn1CCN/C(=N/CCC(C)C)NC(C)C1CCCO1
InChIInChI=1S/C18H34N6O/c1-5-17-23-21-13-24(17)11-10-20-18(19-9-8-14(2)3)22-15(4)16-7-6-12-25-16/h13-16H,5-12H2,1-4H3,(H2,19,20,22)
InChIKeyYAOVAMABQGJSLO-UHFFFAOYSA-N
MW350.51 g/mol
LogP1.99
Rot. Bonds9

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine (PubChem CID 111494918) has the molecular formula C18H34N6O and a molecular weight of 350.51 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine
PubChem CID111494918
Molecular FormulaC18H34N6O
Molecular Weight350.51 g/mol
Exact Mass350.28
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine
SMILESCCc1nncn1CCN/C(=N/CCC(C)C)NC(C)C1CCCO1
InChIInChI=1S/C18H34N6O/c1-5-17-23-21-13-24(17)11-10-20-18(19-9-8-14(2)3)22-15(4)16-7-6-12-25-16/h13-16H,5-12H2,1-4H3,(H2,19,20,22)
InChIKeyYAOVAMABQGJSLO-UHFFFAOYSA-N
XLogP1.99
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[1-(oxolan-2-yl)ethyl]guanidine
CID 111518861
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[1-(oxolan-2-yl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111512014
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-[1-(oxolan-2-yl)ethyl]guanidine
CID 111516419
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[1-(oxolan-2-yl)ethyl]guanidine
CID 111493190
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 111495001
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine
CID 111494844
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111494842
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111510634
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111510633
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111509856
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110020531
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111493245

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine (CID 111494918) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine is CCc1nncn1CCN/C(=N/CCC(C)C)NC(C)C1CCCO1.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine?
The InChIKey is YAOVAMABQGJSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O/c1-5-17-23-21-13-24(17)11-10-20-18(19-9-8-14(2)3)22-15(4)16-7-6-12-25-16/h13-16H,5-12H2,1-4H3,(H2,19,20,22).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine has a molecular weight of 350.51 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-[1-(oxolan-2-yl)ethyl]guanidine is sourced from PubChem (CID 111494918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).