1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide

C19H31IN6 — CID 111995640

IUPAC1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nnc2ccccn12)NC1CC(C)CC(C)C1.I
InChIInChI=1S/C19H30N6.HI/c1-4-20-19(22-16-12-14(2)11-15(3)13-16)21-9-8-18-24-23-17-7-5-6-10-25(17)18;/h5-7,10,14-16H,4,8-9,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyFATGYSAVLQBHPR-UHFFFAOYSA-N
MW470.40 g/mol
LogP3.27
Rot. Bonds5

About 1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide

1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111995640) has the molecular formula C19H31IN6 and a molecular weight of 470.40 g/mol. Its IUPAC name is 1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111995640
Molecular FormulaC19H31IN6
Molecular Weight470.40 g/mol
Exact Mass470.17
IUPAC Name1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nnc2ccccn12)NC1CC(C)CC(C)C1.I
InChIInChI=1S/C19H30N6.HI/c1-4-20-19(22-16-12-14(2)11-15(3)13-16)21-9-8-18-24-23-17-7-5-6-10-25(17)18;/h5-7,10,14-16H,4,8-9,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyFATGYSAVLQBHPR-UHFFFAOYSA-N
XLogP3.27
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.27
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-methylcyclopropyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111961001
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-(4,4-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111995497
1,3-diethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 110914504
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-(3-ethylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111997766
1-(3,5-dimethylcyclohexyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111995639
1-ethyl-3-(3-methylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111995903
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-(6-oxopiperidin-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111992878
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

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (CID 111995640) is 1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1nnc2ccccn12)NC1CC(C)CC(C)C1.I.
What is the InChIKey of 1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is FATGYSAVLQBHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6.HI/c1-4-20-19(22-16-12-14(2)11-15(3)13-16)21-9-8-18-24-23-17-7-5-6-10-25(17)18;/h5-7,10,14-16H,4,8-9,11-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111995640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).