2-methyl-1-(3-phenylbutan-2-yl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

C20H26N6 — CID 111989361

IUPAC2-methyl-1-(3-phenylbutan-2-yl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1nnc2ccccn12)NC(C)C(C)c1ccccc1
InChIInChI=1S/C20H26N6/c1-15(17-9-5-4-6-10-17)16(2)23-20(21-3)22-13-12-19-25-24-18-11-7-8-14-26(18)19/h4-11,14-16H,12-13H2,1-3H3,(H2,21,22,23)
InChIKeyJABQTGCMEQDNSW-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.63
Rot. Bonds6

About 2-methyl-1-(3-phenylbutan-2-yl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

2-methyl-1-(3-phenylbutan-2-yl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (PubChem CID 111989361) has the molecular formula C20H26N6 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-methyl-1-(3-phenylbutan-2-yl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-phenylbutan-2-yl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
PubChem CID111989361
Molecular FormulaC20H26N6
Molecular Weight350.47 g/mol
Exact Mass350.22
IUPAC Name2-methyl-1-(3-phenylbutan-2-yl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1nnc2ccccn12)NC(C)C(C)c1ccccc1
InChIInChI=1S/C20H26N6/c1-15(17-9-5-4-6-10-17)16(2)23-20(21-3)22-13-12-19-25-24-18-11-7-8-14-26(18)19/h4-11,14-16H,12-13H2,1-3H3,(H2,21,22,23)
InChIKeyJABQTGCMEQDNSW-UHFFFAOYSA-N
XLogP2.63
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.63
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

2-methyl-1-propan-2-yl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111125756
2-methyl-1-(1-naphthalen-2-ylethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111321796
2-methyl-1-(2-phenylsulfanylethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111373688
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111622032
2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474651
2-methyl-1-(6-methylheptan-2-yl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111761664
2-methyl-1-(2-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760776
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111229247
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111378388
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111402430
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111641141
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111174889

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-phenylbutan-2-yl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-(3-phenylbutan-2-yl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (CID 111989361) is 2-methyl-1-(3-phenylbutan-2-yl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-phenylbutan-2-yl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-phenylbutan-2-yl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is C/N=C(/NCCc1nnc2ccccn12)NC(C)C(C)c1ccccc1.
What is the InChIKey of 2-methyl-1-(3-phenylbutan-2-yl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The InChIKey is JABQTGCMEQDNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6/c1-15(17-9-5-4-6-10-17)16(2)23-20(21-3)22-13-12-19-25-24-18-11-7-8-14-26(18)19/h4-11,14-16H,12-13H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-(3-phenylbutan-2-yl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
2-methyl-1-(3-phenylbutan-2-yl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine has a molecular weight of 350.47 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-phenylbutan-2-yl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111989361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).