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

C23H26N6 — CID 109415152

IUPAC4-benzylidene-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide
SMILESC/N=C(/NCc1cccc(-c2ncn[nH]2)c1)N1CCC(=Cc2ccccc2)CC1
InChIInChI=1S/C23H26N6/c1-24-23(25-16-20-8-5-9-21(15-20)22-26-17-27-28-22)29-12-10-19(11-13-29)14-18-6-3-2-4-7-18/h2-9,14-15,17H,10-13,16H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyVJASIIBIFGFLMD-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.73
Rot. Bonds4

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

4-benzylidene-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide (PubChem CID 109415152) has the molecular formula C23H26N6 and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-benzylidene-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-benzylidene-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide
PubChem CID109415152
Molecular FormulaC23H26N6
Molecular Weight386.50 g/mol
Exact Mass386.22
IUPAC Name4-benzylidene-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide
SMILESC/N=C(/NCc1cccc(-c2ncn[nH]2)c1)N1CCC(=Cc2ccccc2)CC1
InChIInChI=1S/C23H26N6/c1-24-23(25-16-20-8-5-9-21(15-20)22-26-17-27-28-22)29-12-10-19(11-13-29)14-18-6-3-2-4-7-18/h2-9,14-15,17H,10-13,16H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyVJASIIBIFGFLMD-UHFFFAOYSA-N
XLogP3.73
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109427358
2-ethyl-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109486040
4-benzylidene-N-[(3-fluoro-4-hydroxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide
CID 109414828
2-[3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 109415355
4-benzylidene-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 109414747
4-benzylidene-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109414893
3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 109415520
4-benzylidene-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-1-carboximidamide
CID 109415517
1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111796619
4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109414541
4-benzylidene-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methylpiperidine-1-carboximidamide
CID 109415458
4-benzylidene-N-(2,2-difluoroethyl)-N'-methylpiperidine-1-carboximidamide
CID 109414843

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide?
The IUPAC name of 4-benzylidene-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide (CID 109415152) is 4-benzylidene-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-benzylidene-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide?
The canonical SMILES for 4-benzylidene-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide is C/N=C(/NCc1cccc(-c2ncn[nH]2)c1)N1CCC(=Cc2ccccc2)CC1.
What is the InChIKey of 4-benzylidene-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide?
The InChIKey is VJASIIBIFGFLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6/c1-24-23(25-16-20-8-5-9-21(15-20)22-26-17-27-28-22)29-12-10-19(11-13-29)14-18-6-3-2-4-7-18/h2-9,14-15,17H,10-13,16H2,1H3,(H,24,25)(H,26,27,28).
What are the key properties of 4-benzylidene-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide?
4-benzylidene-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide has a molecular weight of 386.50 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 109415152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).