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

C13H26N6O — CID 111700631

IUPAC2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCOCC)NCCn1cnnc1CC
InChIInChI=1S/C13H26N6O/c1-4-12-18-17-11-19(12)9-7-15-13(14-5-2)16-8-10-20-6-3/h11H,4-10H2,1-3H3,(H2,14,15,16)
InChIKeyFFSKMWQAGKVAIR-UHFFFAOYSA-N
MW282.39 g/mol
LogP0.43
Rot. Bonds9

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

2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (PubChem CID 111700631) has the molecular formula C13H26N6O and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
PubChem CID111700631
Molecular FormulaC13H26N6O
Molecular Weight282.39 g/mol
Exact Mass282.22
IUPAC Name2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCOCC)NCCn1cnnc1CC
InChIInChI=1S/C13H26N6O/c1-4-12-18-17-11-19(12)9-7-15-13(14-5-2)16-8-10-20-6-3/h11H,4-10H2,1-3H3,(H2,14,15,16)
InChIKeyFFSKMWQAGKVAIR-UHFFFAOYSA-N
XLogP0.43
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111513366
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111520608
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111698756
1-(4-ethoxybutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700319
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111701380
2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111701183
2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517355
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(methanesulfonamido)propyl]guanidine
CID 111701521
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111698589
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenoxyethyl)guanidine
CID 111509961
1-ethyl-2-(2-ethylbutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111990070
1-ethyl-2-[(4-ethylcyclohexyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111699061

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (CID 111700631) is 2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is CCN/C(=N\CCOCC)NCCn1cnnc1CC.
What is the InChIKey of 2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The InChIKey is FFSKMWQAGKVAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N6O/c1-4-12-18-17-11-19(12)9-7-15-13(14-5-2)16-8-10-20-6-3/h11H,4-10H2,1-3H3,(H2,14,15,16).
What are the key properties of 2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine has a molecular weight of 282.39 g/mol, XLogP of 0.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111700631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).