1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine

C21H28N6O3 — CID 111834371

IUPAC1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCCc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C21H28N6O3/c1-5-22-21(24-14-20-26-25-19-8-6-7-11-27(19)20)23-10-9-16-17(29-3)12-15(28-2)13-18(16)30-4/h6-8,11-13H,5,9-10,14H2,1-4H3,(H2,22,23,24)
InChIKeyVRBWDAOFEXFQPG-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.05
Rot. Bonds9

About 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine

1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine (PubChem CID 111834371) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
PubChem CID111834371
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCCc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C21H28N6O3/c1-5-22-21(24-14-20-26-25-19-8-6-7-11-27(19)20)23-10-9-16-17(29-3)12-15(28-2)13-18(16)30-4/h6-8,11-13H,5,9-10,14H2,1-4H3,(H2,22,23,24)
InChIKeyVRBWDAOFEXFQPG-UHFFFAOYSA-N
XLogP2.05
TPSA94.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015771
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111201761
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760194
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015609
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015674
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111339659
1-ethyl-3-nonyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015917
1-ethyl-3-(2-thiophen-2-ylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015633
1-ethyl-3-(2-naphthalen-1-ylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014011
1-ethyl-3-(2-pyridin-3-ylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016367
1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015155
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014608

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine (CID 111834371) is 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine is CCN/C(=N\Cc1nnc2ccccn12)NCCc1c(OC)cc(OC)cc1OC.
What is the InChIKey of 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine?
The InChIKey is VRBWDAOFEXFQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-5-22-21(24-14-20-26-25-19-8-6-7-11-27(19)20)23-10-9-16-17(29-3)12-15(28-2)13-18(16)30-4/h6-8,11-13H,5,9-10,14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine?
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine has a molecular weight of 412.49 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111834371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).