4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide

C27H34N4O — CID 109415557

IUPAC4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide
SMILESCCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)N1CCC(=Cc2ccccc2)CC1
InChIInChI=1S/C27H34N4O/c1-2-28-27(30-17-14-23(15-18-30)19-22-9-4-3-5-10-22)29-16-8-13-26(32)31-20-24-11-6-7-12-25(24)21-31/h3-7,9-12,19H,2,8,13-18,20-21H2,1H3,(H,28,29)
InChIKeyLLYHALDARZQAKG-UHFFFAOYSA-N
MW430.60 g/mol
LogP4.45
Rot. Bonds6

About 4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide

4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide (PubChem CID 109415557) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is 4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide.

Molecular Properties

Compound Name4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide
PubChem CID109415557
Molecular FormulaC27H34N4O
Molecular Weight430.60 g/mol
Exact Mass430.27
IUPAC Name4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide
SMILESCCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)N1CCC(=Cc2ccccc2)CC1
InChIInChI=1S/C27H34N4O/c1-2-28-27(30-17-14-23(15-18-30)19-22-9-4-3-5-10-22)29-16-8-13-26(32)31-20-24-11-6-7-12-25(24)21-31/h3-7,9-12,19H,2,8,13-18,20-21H2,1H3,(H,28,29)
InChIKeyLLYHALDARZQAKG-UHFFFAOYSA-N
XLogP4.45
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 109414911
4-benzylidene-N'-(4-ethoxybutyl)-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109415437
4-benzylidene-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]piperidine-1-carboximidamide
CID 109414630
4-benzylidene-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperidine-1-carboximidamide;hydroiodide
CID 109414922
4-benzylidene-N'-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109415551
N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487277
N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486984
N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444286
4-benzylidene-N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide
CID 109415244
4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 109414793

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide?
The IUPAC name of 4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide (CID 109415557) is 4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide.
What is the SMILES notation for 4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide?
The canonical SMILES for 4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide is CCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)N1CCC(=Cc2ccccc2)CC1.
What is the InChIKey of 4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide?
The InChIKey is LLYHALDARZQAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O/c1-2-28-27(30-17-14-23(15-18-30)19-22-9-4-3-5-10-22)29-16-8-13-26(32)31-20-24-11-6-7-12-25(24)21-31/h3-7,9-12,19H,2,8,13-18,20-21H2,1H3,(H,28,29).
What are the key properties of 4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide?
4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide has a molecular weight of 430.60 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide is sourced from PubChem (CID 109415557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).