3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide

C22H35IN4O — CID 109415279

IUPAC3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(CC)CC)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C22H34N4O.HI/c1-4-23-22(24-15-12-21(27)25(5-2)6-3)26-16-13-20(14-17-26)18-19-10-8-7-9-11-19;/h7-11,18H,4-6,12-17H2,1-3H3,(H,23,24);1H
InChIKeyZFWOBYKXSSFXMZ-UHFFFAOYSA-N
MW498.45 g/mol
LogP4.01
Rot. Bonds7

About 3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide

3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide (PubChem CID 109415279) has the molecular formula C22H35IN4O and a molecular weight of 498.45 g/mol. Its IUPAC name is 3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
PubChem CID109415279
Molecular FormulaC22H35IN4O
Molecular Weight498.45 g/mol
Exact Mass498.19
IUPAC Name3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(CC)CC)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C22H34N4O.HI/c1-4-23-22(24-15-12-21(27)25(5-2)6-3)26-16-13-20(14-17-26)18-19-10-8-7-9-11-19;/h7-11,18H,4-6,12-17H2,1-3H3,(H,23,24);1H
InChIKeyZFWOBYKXSSFXMZ-UHFFFAOYSA-N
XLogP4.01
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 54.01
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'}

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Related Compounds

3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propylpropanamide;hydroiodide
CID 109414572
4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide
CID 109415557
4-benzylidene-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]piperidine-1-carboximidamide
CID 109414630
4-benzylidene-N'-(4-ethoxybutyl)-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109415437
4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 109414911
4-benzylidene-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperidine-1-carboximidamide;hydroiodide
CID 109414922
4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 109414574
4-benzylidene-N'-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109415551
N-[2-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 109414366
4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 109414793
N,N-diethyl-3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propanamide
CID 111148661
4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109414750

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide?
The IUPAC name of 3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide (CID 109415279) is 3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide is CCN/C(=N\CCC(=O)N(CC)CC)N1CCC(=Cc2ccccc2)CC1.I.
What is the InChIKey of 3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide?
The InChIKey is ZFWOBYKXSSFXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O.HI/c1-4-23-22(24-15-12-21(27)25(5-2)6-3)26-16-13-20(14-17-26)18-19-10-8-7-9-11-19;/h7-11,18H,4-6,12-17H2,1-3H3,(H,23,24);1H.
What are the key properties of 3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide?
3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide has a molecular weight of 498.45 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide is sourced from PubChem (CID 109415279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).