2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine

C21H32N6 — CID 111978786

IUPAC2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(C(C)(C)C)cc1)NC1CCCn2nc(C)nc21
InChIInChI=1S/C21H32N6/c1-6-22-20(23-14-16-9-11-17(12-10-16)21(3,4)5)25-18-8-7-13-27-19(18)24-15(2)26-27/h9-12,18H,6-8,13-14H2,1-5H3,(H2,22,23,25)
InChIKeyXQXFYXSGVSYGTH-UHFFFAOYSA-N
MW368.53 g/mol
LogP3.47
Rot. Bonds4

About 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine

2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine (PubChem CID 111978786) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine
PubChem CID111978786
Molecular FormulaC21H32N6
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC Name2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(C(C)(C)C)cc1)NC1CCCn2nc(C)nc21
InChIInChI=1S/C21H32N6/c1-6-22-20(23-14-16-9-11-17(12-10-16)21(3,4)5)25-18-8-7-13-27-19(18)24-15(2)26-27/h9-12,18H,6-8,13-14H2,1-5H3,(H2,22,23,25)
InChIKeyXQXFYXSGVSYGTH-UHFFFAOYSA-N
XLogP3.47
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.47
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-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide
CID 119157507
2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine
CID 110989487
N,N-dimethyl-2-[[N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 110043312
2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
CID 111977982
2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111978070
2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 111978397
1-cyclopentyl-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110990048
1-cyclopropyl-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110989243
1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[2-(4-nitrophenyl)ethyl]urea
CID 84586054
3-[(4-fluorophenyl)methyl]-N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)pyrrolidine-1-carboxamide
CID 136513343
1-[[2-(hydroxymethyl)phenyl]methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 111930602
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111243791

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine (CID 111978786) is 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine is CCN/C(=N\Cc1ccc(C(C)(C)C)cc1)NC1CCCn2nc(C)nc21.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine?
The InChIKey is XQXFYXSGVSYGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-6-22-20(23-14-16-9-11-17(12-10-16)21(3,4)5)25-18-8-7-13-27-19(18)24-15(2)26-27/h9-12,18H,6-8,13-14H2,1-5H3,(H2,22,23,25).
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine?
2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine has a molecular weight of 368.53 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine is sourced from PubChem (CID 111978786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).