4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide

C20H32IN3S — CID 109414911

IUPAC4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCSC)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C20H31N3S.HI/c1-3-21-20(22-13-7-8-16-24-2)23-14-11-19(12-15-23)17-18-9-5-4-6-10-18;/h4-6,9-10,17H,3,7-8,11-16H2,1-2H3,(H,21,22);1H
InChIKeyDNXUPWCQAIIZBE-UHFFFAOYSA-N
MW473.47 g/mol
LogP4.89
Rot. Bonds7

About 4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide

4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109414911) has the molecular formula C20H32IN3S and a molecular weight of 473.47 g/mol. Its IUPAC name is 4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide
PubChem CID109414911
Molecular FormulaC20H32IN3S
Molecular Weight473.47 g/mol
Exact Mass473.14
IUPAC Name4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCSC)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C20H31N3S.HI/c1-3-21-20(22-13-7-8-16-24-2)23-14-11-19(12-15-23)17-18-9-5-4-6-10-18;/h4-6,9-10,17H,3,7-8,11-16H2,1-2H3,(H,21,22);1H
InChIKeyDNXUPWCQAIIZBE-UHFFFAOYSA-N
XLogP4.89
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'-(4-ethoxybutyl)-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109415437
4-benzylidene-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperidine-1-carboximidamide;hydroiodide
CID 109414922
4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide
CID 109415557
3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propylpropanamide;hydroiodide
CID 109414572
3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
CID 109415279
4-benzylidene-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]piperidine-1-carboximidamide
CID 109414630
4-benzylidene-N'-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109415551
4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109414750
4-benzylidene-N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide
CID 109415244
4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 109414345
4-benzylidene-N-ethyl-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109415597
4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 109414793

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide (CID 109414911) is 4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCSC)N1CCC(=Cc2ccccc2)CC1.I.
What is the InChIKey of 4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is DNXUPWCQAIIZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3S.HI/c1-3-21-20(22-13-7-8-16-24-2)23-14-11-19(12-15-23)17-18-9-5-4-6-10-18;/h4-6,9-10,17H,3,7-8,11-16H2,1-2H3,(H,21,22);1H.
What are the key properties of 4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide?
4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 473.47 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109414911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).