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

C21H33IN4O — CID 109414572

IUPAC3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CC/N=C(\NCC)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C21H32N4O.HI/c1-3-13-23-20(26)10-14-24-21(22-4-2)25-15-11-19(12-16-25)17-18-8-6-5-7-9-18;/h5-9,17H,3-4,10-16H2,1-2H3,(H,22,24)(H,23,26);1H
InChIKeyNFXJNEVSPGCRFR-UHFFFAOYSA-N
MW484.43 g/mol
LogP3.67
Rot. Bonds7

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

3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propylpropanamide;hydroiodide (PubChem CID 109414572) has the molecular formula C21H33IN4O and a molecular weight of 484.43 g/mol. Its IUPAC name is 3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propylpropanamide;hydroiodide
PubChem CID109414572
Molecular FormulaC21H33IN4O
Molecular Weight484.43 g/mol
Exact Mass484.17
IUPAC Name3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CC/N=C(\NCC)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C21H32N4O.HI/c1-3-13-23-20(26)10-14-24-21(22-4-2)25-15-11-19(12-16-25)17-18-8-6-5-7-9-18;/h5-9,17H,3-4,10-16H2,1-2H3,(H,22,24)(H,23,26);1H
InChIKeyNFXJNEVSPGCRFR-UHFFFAOYSA-N
XLogP3.67
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
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,N-diethylpropanamide;hydroiodide
CID 109415279
2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide
CID 109414496
4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide
CID 109415557
3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide
CID 110947716
4-benzylidene-N'-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109415551
4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 109414911
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
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
4-benzylidene-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperidine-1-carboximidamide;hydroiodide
CID 109414922
3-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-propylpropanamide
CID 111722793

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propylpropanamide;hydroiodide?
The IUPAC name of 3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propylpropanamide;hydroiodide (CID 109414572) is 3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propylpropanamide;hydroiodide?
The canonical SMILES for 3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propylpropanamide;hydroiodide is CCCNC(=O)CC/N=C(\NCC)N1CCC(=Cc2ccccc2)CC1.I.
What is the InChIKey of 3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propylpropanamide;hydroiodide?
The InChIKey is NFXJNEVSPGCRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O.HI/c1-3-13-23-20(26)10-14-24-21(22-4-2)25-15-11-19(12-16-25)17-18-8-6-5-7-9-18;/h5-9,17H,3-4,10-16H2,1-2H3,(H,22,24)(H,23,26);1H.
What are the key properties of 3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propylpropanamide;hydroiodide?
3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propylpropanamide;hydroiodide has a molecular weight of 484.43 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 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-propylpropanamide;hydroiodide is sourced from PubChem (CID 109414572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).