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

C22H28ClN7 — CID 111357434

IUPAC4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1nnc2ccccn12)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H28ClN7/c1-2-24-22(25-10-9-21-27-26-20-8-3-4-11-30(20)21)29-14-12-28(13-15-29)17-18-6-5-7-19(23)16-18/h3-8,11,16H,2,9-10,12-15,17H2,1H3,(H,24,25)
InChIKeyNJIRPJUMZZLYEX-UHFFFAOYSA-N
MW425.97 g/mol
LogP2.71
Rot. Bonds6

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

4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide (PubChem CID 111357434) has the molecular formula C22H28ClN7 and a molecular weight of 425.97 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
PubChem CID111357434
Molecular FormulaC22H28ClN7
Molecular Weight425.97 g/mol
Exact Mass425.21
IUPAC Name4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1nnc2ccccn12)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H28ClN7/c1-2-24-22(25-10-9-21-27-26-20-8-3-4-11-30(20)21)29-14-12-28(13-15-29)17-18-6-5-7-19(23)16-18/h3-8,11,16H,2,9-10,12-15,17H2,1H3,(H,24,25)
InChIKeyNJIRPJUMZZLYEX-UHFFFAOYSA-N
XLogP2.71
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.97
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-4-pyrimidin-2-yl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111206620
ethyl 4-[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162578
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
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-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-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378337
N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234094
N-ethyl-4-(2-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111132556
4-[(3-chlorophenyl)methyl]-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 109392529
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-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744494
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111766831

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide (CID 111357434) is 4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide is CCN/C(=N\CCc1nnc2ccccn12)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide?
The InChIKey is NJIRPJUMZZLYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7/c1-2-24-22(25-10-9-21-27-26-20-8-3-4-11-30(20)21)29-14-12-28(13-15-29)17-18-6-5-7-19(23)16-18/h3-8,11,16H,2,9-10,12-15,17H2,1H3,(H,24,25).
What are the key properties of 4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide?
4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide has a molecular weight of 425.97 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111357434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).