4-benzylidene-N-[2-(6-chloro-3-pyridinyl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide

C21H26ClIN4 — CID 109414663

IUPAC4-benzylidene-N-[2-(6-chloro-3-pyridinyl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(Cl)nc1)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C21H25ClN4.HI/c1-23-21(24-12-9-19-7-8-20(22)25-16-19)26-13-10-18(11-14-26)15-17-5-3-2-4-6-17;/h2-8,15-16H,9-14H2,1H3,(H,23,24);1H
InChIKeyJEBJLIRTFLLFSY-UHFFFAOYSA-N
MW496.82 g/mol
LogP4.65
Rot. Bonds4

About 4-benzylidene-N-[2-(6-chloro-3-pyridinyl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide

4-benzylidene-N-[2-(6-chloro-3-pyridinyl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 109414663) has the molecular formula C21H26ClIN4 and a molecular weight of 496.82 g/mol. Its IUPAC name is 4-benzylidene-N-[2-(6-chloro-3-pyridinyl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzylidene-N-[2-(6-chloro-3-pyridinyl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID109414663
Molecular FormulaC21H26ClIN4
Molecular Weight496.82 g/mol
Exact Mass496.09
IUPAC Name4-benzylidene-N-[2-(6-chloro-3-pyridinyl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(Cl)nc1)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C21H25ClN4.HI/c1-23-21(24-12-9-19-7-8-20(22)25-16-19)26-13-10-18(11-14-26)15-17-5-3-2-4-6-17;/h2-8,15-16H,9-14H2,1H3,(H,23,24);1H
InChIKeyJEBJLIRTFLLFSY-UHFFFAOYSA-N
XLogP4.65
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.82
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-benzylidene-N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109414678
4-benzylidene-N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109415045
4-benzylidene-N-(3-methoxypropyl)-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109415037
4-benzylidene-N-(2-ethoxyethyl)-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109415315
3-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109414995
4-benzylidene-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109414893
4-benzylidene-N-(2-ethylsulfonylethyl)-N'-methylpiperidine-1-carboximidamide
CID 109414255
N-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 109414731
4-benzylidene-N-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-N'-methylpiperidine-1-carboximidamide
CID 109415306
4-benzylidene-N-(2,2-difluoroethyl)-N'-methylpiperidine-1-carboximidamide
CID 109414843
4-benzylidene-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109415041
3-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109414472

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-N-[2-(6-chloro-3-pyridinyl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzylidene-N-[2-(6-chloro-3-pyridinyl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide (CID 109414663) is 4-benzylidene-N-[2-(6-chloro-3-pyridinyl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzylidene-N-[2-(6-chloro-3-pyridinyl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzylidene-N-[2-(6-chloro-3-pyridinyl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1ccc(Cl)nc1)N1CCC(=Cc2ccccc2)CC1.I.
What is the InChIKey of 4-benzylidene-N-[2-(6-chloro-3-pyridinyl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is JEBJLIRTFLLFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4.HI/c1-23-21(24-12-9-19-7-8-20(22)25-16-19)26-13-10-18(11-14-26)15-17-5-3-2-4-6-17;/h2-8,15-16H,9-14H2,1H3,(H,23,24);1H.
What are the key properties of 4-benzylidene-N-[2-(6-chloro-3-pyridinyl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
4-benzylidene-N-[2-(6-chloro-3-pyridinyl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 496.82 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-N-[2-(6-chloro-3-pyridinyl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109414663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).