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

C23H28N8 — CID 111995073

IUPAC1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1nnc2ccccn12)NC1CCCN(c2ccccc2C#N)C1
InChIInChI=1S/C23H28N8/c1-2-25-23(26-13-12-22-29-28-21-11-5-6-15-31(21)22)27-19-9-7-14-30(17-19)20-10-4-3-8-18(20)16-24/h3-6,8,10-11,15,19H,2,7,9,12-14,17H2,1H3,(H2,25,26,27)
InChIKeyYUTZBGPMBDDBTJ-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.37
Rot. Bonds6

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

1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (PubChem CID 111995073) has the molecular formula C23H28N8 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
PubChem CID111995073
Molecular FormulaC23H28N8
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Name1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1nnc2ccccn12)NC1CCCN(c2ccccc2C#N)C1
InChIInChI=1S/C23H28N8/c1-2-25-23(26-13-12-22-29-28-21-11-5-6-15-31(21)22)27-19-9-7-14-30(17-19)20-10-4-3-8-18(20)16-24/h3-6,8,10-11,15,19H,2,7,9,12-14,17H2,1H3,(H2,25,26,27)
InChIKeyYUTZBGPMBDDBTJ-UHFFFAOYSA-N
XLogP2.37
TPSA93.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111995608
1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109405933
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-(thian-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111997825
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111019257
1-(4,4-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111995497
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-ethyl-3-(3-methylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111995903
1-ethyl-3-(2-methylcyclopropyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111961001
1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111995640
1,3-diethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 110914504
1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111997766

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The IUPAC name of 1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (CID 111995073) is 1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The canonical SMILES for 1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is CCN/C(=N\CCc1nnc2ccccn12)NC1CCCN(c2ccccc2C#N)C1.
What is the InChIKey of 1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The InChIKey is YUTZBGPMBDDBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8/c1-2-25-23(26-13-12-22-29-28-21-11-5-6-15-31(21)22)27-19-9-7-14-30(17-19)20-10-4-3-8-18(20)16-24/h3-6,8,10-11,15,19H,2,7,9,12-14,17H2,1H3,(H2,25,26,27).
What are the key properties of 1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine has a molecular weight of 416.53 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111995073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).