4-benzylidene-N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylpiperidine-1-carboximidamide

C22H23FN4 — CID 109414690

IUPAC4-benzylidene-N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylpiperidine-1-carboximidamide
SMILESC/N=C(/NCc1cc(C#N)ccc1F)N1CCC(=Cc2ccccc2)CC1
InChIInChI=1S/C22H23FN4/c1-25-22(26-16-20-14-19(15-24)7-8-21(20)23)27-11-9-18(10-12-27)13-17-5-3-2-4-6-17/h2-8,13-14H,9-12,16H2,1H3,(H,25,26)
InChIKeyWNLCRKPAUOORHA-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.95
Rot. Bonds3

About 4-benzylidene-N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylpiperidine-1-carboximidamide

4-benzylidene-N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylpiperidine-1-carboximidamide (PubChem CID 109414690) has the molecular formula C22H23FN4 and a molecular weight of 362.45 g/mol. Its IUPAC name is 4-benzylidene-N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound Name4-benzylidene-N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylpiperidine-1-carboximidamide
PubChem CID109414690
Molecular FormulaC22H23FN4
Molecular Weight362.45 g/mol
Exact Mass362.19
IUPAC Name4-benzylidene-N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylpiperidine-1-carboximidamide
SMILESC/N=C(/NCc1cc(C#N)ccc1F)N1CCC(=Cc2ccccc2)CC1
InChIInChI=1S/C22H23FN4/c1-25-22(26-16-20-14-19(15-24)7-8-21(20)23)27-11-9-18(10-12-27)13-17-5-3-2-4-6-17/h2-8,13-14H,9-12,16H2,1H3,(H,25,26)
InChIKeyWNLCRKPAUOORHA-UHFFFAOYSA-N
XLogP3.95
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-benzylidene-N-[(3-fluoro-4-hydroxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide
CID 109414828
N-[(5-cyano-2-fluorophenyl)methyl]-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111498983
4-benzylidene-N-(2,2-difluoroethyl)-N'-methylpiperidine-1-carboximidamide
CID 109414843
N-[(5-cyano-2-fluorophenyl)methyl]-3-(diethylamino)-N'-methylpyrrolidine-1-carboximidamide
CID 111992031
N-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111498417
2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
CID 111498887
4-benzylidene-N-(furan-2-ylmethyl)-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109414514
4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109414541
4-benzylidene-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methylpiperidine-1-carboximidamide
CID 109415458
4-benzylidene-N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 109415055
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111988030
4-benzylidene-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-1-carboximidamide
CID 109415517

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylpiperidine-1-carboximidamide?
The IUPAC name of 4-benzylidene-N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylpiperidine-1-carboximidamide (CID 109414690) is 4-benzylidene-N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylpiperidine-1-carboximidamide.
What is the SMILES notation for 4-benzylidene-N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylpiperidine-1-carboximidamide?
The canonical SMILES for 4-benzylidene-N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylpiperidine-1-carboximidamide is C/N=C(/NCc1cc(C#N)ccc1F)N1CCC(=Cc2ccccc2)CC1.
What is the InChIKey of 4-benzylidene-N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylpiperidine-1-carboximidamide?
The InChIKey is WNLCRKPAUOORHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4/c1-25-22(26-16-20-14-19(15-24)7-8-21(20)23)27-11-9-18(10-12-27)13-17-5-3-2-4-6-17/h2-8,13-14H,9-12,16H2,1H3,(H,25,26).
What are the key properties of 4-benzylidene-N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylpiperidine-1-carboximidamide?
4-benzylidene-N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylpiperidine-1-carboximidamide has a molecular weight of 362.45 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 109414690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).