N'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide

C19H30N6 — CID 111743953

IUPACN'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
SMILESCCC(CC)C1CCN(/C(=N\C)NCCc2nnc3ccccn23)C1
InChIInChI=1S/C19H30N6/c1-4-15(5-2)16-10-13-24(14-16)19(20-3)21-11-9-18-23-22-17-8-6-7-12-25(17)18/h6-8,12,15-16H,4-5,9-11,13-14H2,1-3H3,(H,20,21)
InChIKeyXPNQOPMWXXODDM-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.61
Rot. Bonds6

About N'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide

N'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide (PubChem CID 111743953) has the molecular formula C19H30N6 and a molecular weight of 342.49 g/mol. Its IUPAC name is N'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
PubChem CID111743953
Molecular FormulaC19H30N6
Molecular Weight342.49 g/mol
Exact Mass342.25
IUPAC NameN'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
SMILESCCC(CC)C1CCN(/C(=N\C)NCCc2nnc3ccccn23)C1
InChIInChI=1S/C19H30N6/c1-4-15(5-2)16-10-13-24(14-16)19(20-3)21-11-9-18-23-22-17-8-6-7-12-25(17)18/h6-8,12,15-16H,4-5,9-11,13-14H2,1-3H3,(H,20,21)
InChIKeyXPNQOPMWXXODDM-UHFFFAOYSA-N
XLogP2.61
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-ethyl-3-pentan-3-yl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111743719
3-(methoxymethyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111736683
N-ethyl-3-pentan-3-yl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111744075
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111742229
methyl 1-[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252720
N'-methyl-3-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111723451
N'-methyl-4-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide
CID 109425880
3-(methoxymethyl)-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111736285
1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111990688
4-(4-fluorophenyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111165501
N'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111421413
N'-methyl-2-(2-methylphenyl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]morpholine-4-carboximidamide
CID 109480086

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide (CID 111743953) is N'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide is CCC(CC)C1CCN(/C(=N\C)NCCc2nnc3ccccn23)C1.
What is the InChIKey of N'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide?
The InChIKey is XPNQOPMWXXODDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6/c1-4-15(5-2)16-10-13-24(14-16)19(20-3)21-11-9-18-23-22-17-8-6-7-12-25(17)18/h6-8,12,15-16H,4-5,9-11,13-14H2,1-3H3,(H,20,21).
What are the key properties of N'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide?
N'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide has a molecular weight of 342.49 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111743953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).