4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide

C22H33N3OS — CID 109414345

IUPAC4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\CC1(SC)CCOCC1)N1CCC(=Cc2ccccc2)CC1
InChIInChI=1S/C22H33N3OS/c1-3-23-21(24-18-22(27-2)11-15-26-16-12-22)25-13-9-20(10-14-25)17-19-7-5-4-6-8-19/h4-8,17H,3,9-16,18H2,1-2H3,(H,23,24)
InChIKeyMPBIRALDHNVHGR-UHFFFAOYSA-N
MW387.59 g/mol
LogP4.04
Rot. Bonds5

About 4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide

4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide (PubChem CID 109414345) has the molecular formula C22H33N3OS and a molecular weight of 387.59 g/mol. Its IUPAC name is 4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide
PubChem CID109414345
Molecular FormulaC22H33N3OS
Molecular Weight387.59 g/mol
Exact Mass387.23
IUPAC Name4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\CC1(SC)CCOCC1)N1CCC(=Cc2ccccc2)CC1
InChIInChI=1S/C22H33N3OS/c1-3-23-21(24-18-22(27-2)11-15-26-16-12-22)25-13-9-20(10-14-25)17-19-7-5-4-6-8-19/h4-8,17H,3,9-16,18H2,1-2H3,(H,23,24)
InChIKeyMPBIRALDHNVHGR-UHFFFAOYSA-N
XLogP4.04
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 111493455
4-benzylidene-N-ethyl-N'-(2-morpholin-4-ylpropyl)piperidine-1-carboximidamide
CID 109414390
4-benzylidene-N-ethyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109415073
4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 109414911
N-ethyl-4-(2-methoxyphenyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111510555
4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109414750
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111513117
4-benzylidene-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]piperidine-1-carboximidamide
CID 109414630
4-benzylidene-N-ethyl-N'-(oxolan-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 109415269
3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
CID 109415279
4-benzylidene-N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide
CID 109414792
ethyl 4-[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111511282

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide?
The IUPAC name of 4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide (CID 109414345) is 4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide?
The canonical SMILES for 4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide is CCN/C(=N\CC1(SC)CCOCC1)N1CCC(=Cc2ccccc2)CC1.
What is the InChIKey of 4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide?
The InChIKey is MPBIRALDHNVHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3OS/c1-3-23-21(24-18-22(27-2)11-15-26-16-12-22)25-13-9-20(10-14-25)17-19-7-5-4-6-8-19/h4-8,17H,3,9-16,18H2,1-2H3,(H,23,24).
What are the key properties of 4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide?
4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide has a molecular weight of 387.59 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 109414345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).