4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide

C22H32IN3O — CID 109414750

IUPAC4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C22H31N3O.HI/c1-2-23-22(24-13-8-19-11-16-26-17-12-19)25-14-9-21(10-15-25)18-20-6-4-3-5-7-20;/h3-7,11,18H,2,8-10,12-17H2,1H3,(H,23,24);1H
InChIKeyFMGBMHCWCSEUIF-UHFFFAOYSA-N
MW481.42 g/mol
LogP4.49
Rot. Bonds5

About 4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide

4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 109414750) has the molecular formula C22H32IN3O and a molecular weight of 481.42 g/mol. Its IUPAC name is 4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID109414750
Molecular FormulaC22H32IN3O
Molecular Weight481.42 g/mol
Exact Mass481.16
IUPAC Name4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C22H31N3O.HI/c1-2-23-22(24-13-8-19-11-16-26-17-12-19)25-14-9-21(10-15-25)18-20-6-4-3-5-7-20;/h3-7,11,18H,2,8-10,12-17H2,1H3,(H,23,24);1H
InChIKeyFMGBMHCWCSEUIF-UHFFFAOYSA-N
XLogP4.49
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109391521
4-benzylidene-N-ethyl-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109415597
4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 109414911
4-[(3-chlorophenyl)methyl]-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 109392529
4-benzylidene-N'-(4-ethoxybutyl)-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109415437
N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
CID 109392432
N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109480509
N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 109395607
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-morpholin-4-ylpropyl)piperidine-1-carboximidamide
CID 109414390
4-benzylidene-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]piperidine-1-carboximidamide
CID 109414630

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide (CID 109414750) is 4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC1=CCOCC1)N1CCC(=Cc2ccccc2)CC1.I.
What is the InChIKey of 4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is FMGBMHCWCSEUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O.HI/c1-2-23-22(24-13-8-19-11-16-26-17-12-19)25-14-9-21(10-15-25)18-20-6-4-3-5-7-20;/h3-7,11,18H,2,8-10,12-17H2,1H3,(H,23,24);1H.
What are the key properties of 4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide?
4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 481.42 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109414750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).