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

C24H31IN4O — CID 109414372

IUPAC3-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C24H30N4O.HI/c1-3-26-24(27-18-21-10-7-11-22(17-21)23(29)25-2)28-14-12-20(13-15-28)16-19-8-5-4-6-9-19;/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,25,29)(H,26,27);1H
InChIKeyWQPITSLRZZDVDB-UHFFFAOYSA-N
MW518.44 g/mol
LogP4.31
Rot. Bonds5

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

3-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 109414372) has the molecular formula C24H31IN4O and a molecular weight of 518.44 g/mol. Its IUPAC name is 3-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID109414372
Molecular FormulaC24H31IN4O
Molecular Weight518.44 g/mol
Exact Mass518.15
IUPAC Name3-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C24H30N4O.HI/c1-3-26-24(27-18-21-10-7-11-22(17-21)23(29)25-2)28-14-12-20(13-15-28)16-19-8-5-4-6-9-19;/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,25,29)(H,26,27);1H
InChIKeyWQPITSLRZZDVDB-UHFFFAOYSA-N
XLogP4.31
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 54.31
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]benzamide;hydroiodide
CID 109414793
4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 109414574
3-[[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111724768
4-benzylidene-N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 109414361
3-[[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111186499
4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109414541
3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
CID 109415279
4-benzylidene-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109415281
3-[[[anilino(piperidin-1-yl)methylidene]amino]methyl]-N-ethylbenzamide
CID 111071160
3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 109415520
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

Frequently Asked Questions

What is the IUPAC name of 3-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 109414372) is 3-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC)c1)N1CCC(=Cc2ccccc2)CC1.I.
What is the InChIKey of 3-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is WQPITSLRZZDVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O.HI/c1-3-26-24(27-18-21-10-7-11-22(17-21)23(29)25-2)28-14-12-20(13-15-28)16-19-8-5-4-6-9-19;/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,25,29)(H,26,27);1H.
What are the key properties of 3-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
3-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 4.31, 5 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]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 109414372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).