4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C23H29IN4O — CID 109414793

IUPAC4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C23H28N4O.HI/c1-2-25-23(26-17-20-8-10-21(11-9-20)22(24)28)27-14-12-19(13-15-27)16-18-6-4-3-5-7-18;/h3-11,16H,2,12-15,17H2,1H3,(H2,24,28)(H,25,26);1H
InChIKeyLJSXXATVIZEGAS-UHFFFAOYSA-N
MW504.42 g/mol
LogP4.05
Rot. Bonds5

About 4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 109414793) has the molecular formula C23H29IN4O and a molecular weight of 504.42 g/mol. Its IUPAC name is 4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID109414793
Molecular FormulaC23H29IN4O
Molecular Weight504.42 g/mol
Exact Mass504.14
IUPAC Name4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C23H28N4O.HI/c1-2-25-23(26-17-20-8-10-21(11-9-20)22(24)28)27-14-12-19(13-15-27)16-18-6-4-3-5-7-18;/h3-11,16H,2,12-15,17H2,1H3,(H2,24,28)(H,25,26);1H
InChIKeyLJSXXATVIZEGAS-UHFFFAOYSA-N
XLogP4.05
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 54.05
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

4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 109414574
4-benzylidene-N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 109414361
3-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109414372
4-benzylidene-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 109414368
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'-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109415551
4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111238186
4-benzylidene-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109415281
4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 109485533
4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide
CID 109415557
4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 109414911

Frequently Asked Questions

What is the IUPAC name of 4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 109414793) is 4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(N)=O)cc1)N1CCC(=Cc2ccccc2)CC1.I.
What is the InChIKey of 4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is LJSXXATVIZEGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O.HI/c1-2-25-23(26-17-20-8-10-21(11-9-20)22(24)28)27-14-12-19(13-15-27)16-18-6-4-3-5-7-18;/h3-11,16H,2,12-15,17H2,1H3,(H2,24,28)(H,25,26);1H.
What are the key properties of 4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 504.42 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 109414793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).