1-ethyl-3-(6-oxopiperidin-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide

C16H24IN7O — CID 111992878

IUPAC1-ethyl-3-(6-oxopiperidin-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nnc2ccccn12)NC1CCC(=O)NC1.I
InChIInChI=1S/C16H23N7O.HI/c1-2-17-16(20-12-6-7-15(24)19-11-12)18-9-8-14-22-21-13-5-3-4-10-23(13)14;/h3-5,10,12H,2,6-9,11H2,1H3,(H,19,24)(H2,17,18,20);1H
InChIKeyHTIOYCIDCJMPBO-UHFFFAOYSA-N
MW457.32 g/mol
LogP0.72
Rot. Bonds5

About 1-ethyl-3-(6-oxopiperidin-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide

1-ethyl-3-(6-oxopiperidin-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111992878) has the molecular formula C16H24IN7O and a molecular weight of 457.32 g/mol. Its IUPAC name is 1-ethyl-3-(6-oxopiperidin-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(6-oxopiperidin-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111992878
Molecular FormulaC16H24IN7O
Molecular Weight457.32 g/mol
Exact Mass457.11
IUPAC Name1-ethyl-3-(6-oxopiperidin-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nnc2ccccn12)NC1CCC(=O)NC1.I
InChIInChI=1S/C16H23N7O.HI/c1-2-17-16(20-12-6-7-15(24)19-11-12)18-9-8-14-22-21-13-5-3-4-10-23(13)14;/h3-5,10,12H,2,6-9,11H2,1H3,(H,19,24)(H2,17,18,20);1H
InChIKeyHTIOYCIDCJMPBO-UHFFFAOYSA-N
XLogP0.72
TPSA95.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(4,4-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111995497
1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111995640
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111019257
1-ethyl-3-(1-phenylpiperidin-4-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111992055
1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111994198
1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111996122
1,3-diethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 110914504
2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 111990744
1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111990145
1-ethyl-3-(thian-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111997825
1-ethyl-3-(2-methylcyclopropyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111961001
2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 111990745

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(6-oxopiperidin-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(6-oxopiperidin-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (CID 111992878) is 1-ethyl-3-(6-oxopiperidin-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(6-oxopiperidin-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(6-oxopiperidin-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1nnc2ccccn12)NC1CCC(=O)NC1.I.
What is the InChIKey of 1-ethyl-3-(6-oxopiperidin-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is HTIOYCIDCJMPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O.HI/c1-2-17-16(20-12-6-7-15(24)19-11-12)18-9-8-14-22-21-13-5-3-4-10-23(13)14;/h3-5,10,12H,2,6-9,11H2,1H3,(H,19,24)(H2,17,18,20);1H.
What are the key properties of 1-ethyl-3-(6-oxopiperidin-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
1-ethyl-3-(6-oxopiperidin-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 457.32 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(6-oxopiperidin-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111992878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).