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

C20H26N6O — CID 111787837

IUPAC1-ethyl-3-[2-(4-methylphenoxy)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC(C)Oc1ccc(C)cc1
InChIInChI=1S/C20H26N6O/c1-4-21-20(22-13-16(3)27-17-10-8-15(2)9-11-17)23-14-19-25-24-18-7-5-6-12-26(18)19/h5-12,16H,4,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyIIMZKULQAIWMEJ-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.56
Rot. Bonds7

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

1-ethyl-3-[2-(4-methylphenoxy)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111787837) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylphenoxy)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylphenoxy)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111787837
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name1-ethyl-3-[2-(4-methylphenoxy)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC(C)Oc1ccc(C)cc1
InChIInChI=1S/C20H26N6O/c1-4-21-20(22-13-16(3)27-17-10-8-15(2)9-11-17)23-14-19-25-24-18-7-5-6-12-26(18)19/h5-12,16H,4,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyIIMZKULQAIWMEJ-UHFFFAOYSA-N
XLogP2.56
TPSA75.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-propan-2-yloxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016519
1-ethyl-3-(2-methyl-3-phenylmethoxypropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013575
1-ethyl-3-(2-methoxy-2-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013203
1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014977
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
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016424
N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111015641
1-[2-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111780186
1-ethyl-3-(2-thiophen-3-ylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111703534
1-[2-(4-methoxyphenoxy)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111787828
1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015155
1-ethyl-3-(1-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110949637

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylphenoxy)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methylphenoxy)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111787837) is 1-ethyl-3-[2-(4-methylphenoxy)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylphenoxy)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methylphenoxy)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2ccccn12)NCC(C)Oc1ccc(C)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methylphenoxy)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is IIMZKULQAIWMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-4-21-20(22-13-16(3)27-17-10-8-15(2)9-11-17)23-14-19-25-24-18-7-5-6-12-26(18)19/h5-12,16H,4,13-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-(4-methylphenoxy)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-ethyl-3-[2-(4-methylphenoxy)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 366.47 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylphenoxy)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111787837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).