N-ethyl-3,5-dimethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide

C19H28N6 — CID 111154067

IUPACN-ethyl-3,5-dimethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nncn1-c1ccccc1)N1CC(C)CC(C)C1
InChIInChI=1S/C19H28N6/c1-4-20-19(24-12-15(2)10-16(3)13-24)21-11-18-23-22-14-25(18)17-8-6-5-7-9-17/h5-9,14-16H,4,10-13H2,1-3H3,(H,20,21)
InChIKeyMOXLMTVCKCLPII-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.71
Rot. Bonds4

About N-ethyl-3,5-dimethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide

N-ethyl-3,5-dimethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide (PubChem CID 111154067) has the molecular formula C19H28N6 and a molecular weight of 340.47 g/mol. Its IUPAC name is N-ethyl-3,5-dimethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3,5-dimethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide
PubChem CID111154067
Molecular FormulaC19H28N6
Molecular Weight340.47 g/mol
Exact Mass340.24
IUPAC NameN-ethyl-3,5-dimethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nncn1-c1ccccc1)N1CC(C)CC(C)C1
InChIInChI=1S/C19H28N6/c1-4-20-19(24-12-15(2)10-16(3)13-24)21-11-18-23-22-14-25(18)17-8-6-5-7-9-17/h5-9,14-16H,4,10-13H2,1-3H3,(H,20,21)
InChIKeyMOXLMTVCKCLPII-UHFFFAOYSA-N
XLogP2.71
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.71
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-(phenylsulfanylmethyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111748894
4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450736
N-ethyl-4-(oxan-2-ylmethoxy)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109447622
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111929969
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724371
1-ethyl-3-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111135477
N-ethyl-N'-(isoquinolin-1-ylmethyl)-3,5-dimethylpiperidine-1-carboximidamide
CID 111153497
2-methyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 120661279
N-ethyl-3,5-dimethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide
CID 111154269
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109437999
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153338
N-ethyl-3,5-dimethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111153085

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,5-dimethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide?
The IUPAC name of N-ethyl-3,5-dimethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide (CID 111154067) is N-ethyl-3,5-dimethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3,5-dimethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3,5-dimethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide is CCN/C(=N\Cc1nncn1-c1ccccc1)N1CC(C)CC(C)C1.
What is the InChIKey of N-ethyl-3,5-dimethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide?
The InChIKey is MOXLMTVCKCLPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6/c1-4-20-19(24-12-15(2)10-16(3)13-24)21-11-18-23-22-14-25(18)17-8-6-5-7-9-17/h5-9,14-16H,4,10-13H2,1-3H3,(H,20,21).
What are the key properties of N-ethyl-3,5-dimethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide?
N-ethyl-3,5-dimethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide has a molecular weight of 340.47 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,5-dimethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111154067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).