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

C19H30N6 — CID 111744075

IUPACN-ethyl-3-pentan-3-yl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nnc2ccccn12)N1CCC(C(CC)CC)C1
InChIInChI=1S/C19H30N6/c1-4-15(5-2)16-10-12-24(14-16)19(20-6-3)21-13-18-23-22-17-9-7-8-11-25(17)18/h7-9,11,15-16H,4-6,10,12-14H2,1-3H3,(H,20,21)
InChIKeyNIBXRLODWFCHBM-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.95
Rot. Bonds6

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

N-ethyl-3-pentan-3-yl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 111744075) has the molecular formula C19H30N6 and a molecular weight of 342.49 g/mol. Its IUPAC name is N-ethyl-3-pentan-3-yl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-pentan-3-yl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
PubChem CID111744075
Molecular FormulaC19H30N6
Molecular Weight342.49 g/mol
Exact Mass342.25
IUPAC NameN-ethyl-3-pentan-3-yl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nnc2ccccn12)N1CCC(C(CC)CC)C1
InChIInChI=1S/C19H30N6/c1-4-15(5-2)16-10-12-24(14-16)19(20-6-3)21-13-18-23-22-17-9-7-8-11-25(17)18/h7-9,11,15-16H,4-6,10,12-14H2,1-3H3,(H,20,21)
InChIKeyNIBXRLODWFCHBM-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
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
N'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111743953
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743184
N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733715
N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743709
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743654
N-ethyl-3-pentan-3-yl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743876
N-ethyl-3-pentan-3-yl-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743816
N'-methyl-3-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111723451
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111317514
N-ethyl-3-(4-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731312
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111317513

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-pentan-3-yl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-pentan-3-yl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide (CID 111744075) is N-ethyl-3-pentan-3-yl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-pentan-3-yl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-pentan-3-yl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1nnc2ccccn12)N1CCC(C(CC)CC)C1.
What is the InChIKey of N-ethyl-3-pentan-3-yl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is NIBXRLODWFCHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6/c1-4-15(5-2)16-10-12-24(14-16)19(20-6-3)21-13-18-23-22-17-9-7-8-11-25(17)18/h7-9,11,15-16H,4-6,10,12-14H2,1-3H3,(H,20,21).
What are the key properties of N-ethyl-3-pentan-3-yl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide?
N-ethyl-3-pentan-3-yl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 342.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-pentan-3-yl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111744075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).