2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine

C20H32N6 — CID 109464916

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine
SMILESCCN/C(=N\Cc1nnc(C)n1C)NCC(C)(C)c1ccc(CC)cc1
InChIInChI=1S/C20H32N6/c1-7-16-9-11-17(12-10-16)20(4,5)14-23-19(21-8-2)22-13-18-25-24-15(3)26(18)6/h9-12H,7-8,13-14H2,1-6H3,(H2,21,22,23)
InChIKeySBWQGOGOZDLHLX-UHFFFAOYSA-N
MW356.52 g/mol
LogP2.72
Rot. Bonds7

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine (PubChem CID 109464916) has the molecular formula C20H32N6 and a molecular weight of 356.52 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine
PubChem CID109464916
Molecular FormulaC20H32N6
Molecular Weight356.52 g/mol
Exact Mass356.27
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine
SMILESCCN/C(=N\Cc1nnc(C)n1C)NCC(C)(C)c1ccc(CC)cc1
InChIInChI=1S/C20H32N6/c1-7-16-9-11-17(12-10-16)20(4,5)14-23-19(21-8-2)22-13-18-25-24-15(3)26(18)6/h9-12H,7-8,13-14H2,1-6H3,(H2,21,22,23)
InChIKeySBWQGOGOZDLHLX-UHFFFAOYSA-N
XLogP2.72
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 52.72
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'}

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Related Compounds

1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109465037
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610673
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421289
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-pentylguanidine
CID 111129097
1-ethyl-3-(2-methyl-2-phenylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014498
1-[2-(2-butoxyethoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
CID 111693390
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)-3-(thiophen-2-ylmethyl)guanidine
CID 111581826
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204325
1-[2-(2-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111882258
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268271
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857693
1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
CID 111946943

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine (CID 109464916) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine is CCN/C(=N\Cc1nnc(C)n1C)NCC(C)(C)c1ccc(CC)cc1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine?
The InChIKey is SBWQGOGOZDLHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6/c1-7-16-9-11-17(12-10-16)20(4,5)14-23-19(21-8-2)22-13-18-25-24-15(3)26(18)6/h9-12H,7-8,13-14H2,1-6H3,(H2,21,22,23).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine has a molecular weight of 356.52 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine is sourced from PubChem (CID 109464916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).