N-ethyl-3-methyl-3-propyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide

C21H35IN6 — CID 109490789

IUPACN-ethyl-3-methyl-3-propyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCCC1(C)CCCN(/C(=N/CCCc2nnc3ccccn23)NCC)C1.I
InChIInChI=1S/C21H34N6.HI/c1-4-12-21(3)13-9-15-26(17-21)20(22-5-2)23-14-8-11-19-25-24-18-10-6-7-16-27(18)19;/h6-7,10,16H,4-5,8-9,11-15,17H2,1-3H3,(H,22,23);1H
InChIKeyKLURBXTVOUQHNI-UHFFFAOYSA-N
MW498.46 g/mol
LogP4.15
Rot. Bonds7

About N-ethyl-3-methyl-3-propyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide

N-ethyl-3-methyl-3-propyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109490789) has the molecular formula C21H35IN6 and a molecular weight of 498.46 g/mol. Its IUPAC name is N-ethyl-3-methyl-3-propyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-methyl-3-propyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID109490789
Molecular FormulaC21H35IN6
Molecular Weight498.46 g/mol
Exact Mass498.20
IUPAC NameN-ethyl-3-methyl-3-propyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCCC1(C)CCCN(/C(=N/CCCc2nnc3ccccn23)NCC)C1.I
InChIInChI=1S/C21H34N6.HI/c1-4-12-21(3)13-9-15-26(17-21)20(22-5-2)23-14-8-11-19-25-24-18-10-6-7-16-27(18)19;/h6-7,10,16H,4-5,8-9,11-15,17H2,1-3H3,(H,22,23);1H
InChIKeyKLURBXTVOUQHNI-UHFFFAOYSA-N
XLogP4.15
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-ethyl-3-methyl-3-propyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide
CID 109490790
N-ethyl-3-methyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-3-propylpiperidine-1-carboximidamide
CID 109490099
N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744494
N-ethyl-3-methyl-3-propyl-N'-(2-pyrazol-1-ylethyl)piperidine-1-carboximidamide
CID 109490782
4-benzylidene-N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide
CID 109415244
N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733715
N-ethyl-3-methyl-N'-(3-morpholin-4-ylpropyl)-3-propylpiperidine-1-carboximidamide
CID 109490860
N-ethyl-4-pyrimidin-2-yl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111206619
N-ethyl-3-pentan-3-yl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111743719
ethyl 4-[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162577
N-ethyl-3-methyl-3-propyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 109490677
1-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111803061

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-3-propyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-methyl-3-propyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide (CID 109490789) is N-ethyl-3-methyl-3-propyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-methyl-3-propyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-methyl-3-propyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide is CCCC1(C)CCCN(/C(=N/CCCc2nnc3ccccn23)NCC)C1.I.
What is the InChIKey of N-ethyl-3-methyl-3-propyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is KLURBXTVOUQHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6.HI/c1-4-12-21(3)13-9-15-26(17-21)20(22-5-2)23-14-8-11-19-25-24-18-10-6-7-16-27(18)19;/h6-7,10,16H,4-5,8-9,11-15,17H2,1-3H3,(H,22,23);1H.
What are the key properties of N-ethyl-3-methyl-3-propyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide?
N-ethyl-3-methyl-3-propyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 498.46 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-3-propyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109490789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).