2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine

C19H30N6 — CID 111511146

IUPAC2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
SMILESCCCCN(C)/C(=N\Cc1ccccc1)NCCn1cnnc1CC
InChIInChI=1S/C19H30N6/c1-4-6-13-24(3)19(21-15-17-10-8-7-9-11-17)20-12-14-25-16-22-23-18(25)5-2/h7-11,16H,4-6,12-15H2,1-3H3,(H,20,21)
InChIKeyXGXFGJYIRJBPTJ-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.72
Rot. Bonds9

About 2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine

2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine (PubChem CID 111511146) has the molecular formula C19H30N6 and a molecular weight of 342.49 g/mol. Its IUPAC name is 2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine.

Molecular Properties

Compound Name2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
PubChem CID111511146
Molecular FormulaC19H30N6
Molecular Weight342.49 g/mol
Exact Mass342.25
IUPAC Name2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
SMILESCCCCN(C)/C(=N\Cc1ccccc1)NCCn1cnnc1CC
InChIInChI=1S/C19H30N6/c1-4-6-13-24(3)19(21-15-17-10-8-7-9-11-17)20-12-14-25-16-22-23-18(25)5-2/h7-11,16H,4-6,12-15H2,1-3H3,(H,20,21)
InChIKeyXGXFGJYIRJBPTJ-UHFFFAOYSA-N
XLogP2.72
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-dibenzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111492611
1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine
CID 111511174
1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111511127
1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)guanidine
CID 111511134
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine
CID 111512568
2-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111514285
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111513992
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111513991
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111492729
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine
CID 111513958
1-benzyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine
CID 136924475
2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111510044

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine?
The IUPAC name of 2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine (CID 111511146) is 2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine.
What is the SMILES notation for 2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine?
The canonical SMILES for 2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine is CCCCN(C)/C(=N\Cc1ccccc1)NCCn1cnnc1CC.
What is the InChIKey of 2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine?
The InChIKey is XGXFGJYIRJBPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6/c1-4-6-13-24(3)19(21-15-17-10-8-7-9-11-17)20-12-14-25-16-22-23-18(25)5-2/h7-11,16H,4-6,12-15H2,1-3H3,(H,20,21).
What are the key properties of 2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine?
2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine has a molecular weight of 342.49 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine is sourced from PubChem (CID 111511146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).