4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide

C22H34N8O — CID 111419677

IUPAC4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCCc1nnc2ccccn12)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H34N8O/c1-23-22(24-10-9-20-26-25-19-8-4-7-13-30(19)20)29-16-14-27(15-17-29)18-21(31)28-11-5-2-3-6-12-28/h4,7-8,13H,2-3,5-6,9-12,14-18H2,1H3,(H,23,24)
InChIKeyDQMRAXHJERIQSP-UHFFFAOYSA-N
MW426.57 g/mol
LogP0.87
Rot. Bonds5

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

4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide (PubChem CID 111419677) has the molecular formula C22H34N8O and a molecular weight of 426.57 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
PubChem CID111419677
Molecular FormulaC22H34N8O
Molecular Weight426.57 g/mol
Exact Mass426.29
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCCc1nnc2ccccn12)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H34N8O/c1-23-22(24-10-9-20-26-25-19-8-4-7-13-30(19)20)29-16-14-27(15-17-29)18-21(31)28-11-5-2-3-6-12-28/h4,7-8,13H,2-3,5-6,9-12,14-18H2,1H3,(H,23,24)
InChIKeyDQMRAXHJERIQSP-UHFFFAOYSA-N
XLogP0.87
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 50.87
H-Bond Donors ≤ 51
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

N'-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111367706
4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111419633
methyl 1-[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252720
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-N-(2-naphthalen-1-ylethyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367076
4-acetyl-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119115966
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'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide
CID 111419899
3-(methoxymethyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111736683
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111411907
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide (CID 111419677) is 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide is C/N=C(/NCCc1nnc2ccccn12)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide?
The InChIKey is DQMRAXHJERIQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N8O/c1-23-22(24-10-9-20-26-25-19-8-4-7-13-30(19)20)29-16-14-27(15-17-29)18-21(31)28-11-5-2-3-6-12-28/h4,7-8,13H,2-3,5-6,9-12,14-18H2,1H3,(H,23,24).
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide?
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide has a molecular weight of 426.57 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111419677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).