1-[2-[(E)-[2-(2-chlorophenyl)-5-fluorophenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid

C21H22ClFN2O3 — CID 155565726

IUPAC1-[2-[(E)-[2-(2-chlorophenyl)-5-fluorophenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCO/N=C/c2cc(F)ccc2-c2ccccc2Cl)C1
InChIInChI=1S/C21H22ClFN2O3/c22-20-6-2-1-5-19(20)18-8-7-17(23)12-16(18)13-24-28-11-10-25-9-3-4-15(14-25)21(26)27/h1-2,5-8,12-13,15H,3-4,9-11,14H2,(H,26,27)/b24-13+
InChIKeyGCWZZTUUHCEMFK-ZMOGYAJESA-N
MW404.87 g/mol
LogP4.29
Rot. Bonds7

About 1-[2-[(E)-[2-(2-chlorophenyl)-5-fluorophenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid

1-[2-[(E)-[2-(2-chlorophenyl)-5-fluorophenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid (PubChem CID 155565726) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is 1-[2-[(E)-[2-(2-chlorophenyl)-5-fluorophenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(E)-[2-(2-chlorophenyl)-5-fluorophenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
PubChem CID155565726
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Name1-[2-[(E)-[2-(2-chlorophenyl)-5-fluorophenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCO/N=C/c2cc(F)ccc2-c2ccccc2Cl)C1
InChIInChI=1S/C21H22ClFN2O3/c22-20-6-2-1-5-19(20)18-8-7-17(23)12-16(18)13-24-28-11-10-25-9-3-4-15(14-25)21(26)27/h1-2,5-8,12-13,15H,3-4,9-11,14H2,(H,26,27)/b24-13+
InChIKeyGCWZZTUUHCEMFK-ZMOGYAJESA-N
XLogP4.29
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 176732313
1-[2-[(E)-[2-(2-chloro-4-fluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 155549568
1-[2-[(E)-[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid
CID 155533166
(3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 131719890
1-[2-[(E)-phenanthren-9-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 155524811
1-[2-[(E)-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 155526834
1-[2-[[2-(1-methylimidazol-2-yl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 173282678
1-[2-[[(2-chlorophenyl)-phenylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54307891
1-[2-[(E)-[2-(3-phenylphenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid
CID 155560134
1-[2-[(E)-quinolin-4-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 155531905
(3S)-1-[2-(2-chlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 93048495
(3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45264900

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-[2-(2-chlorophenyl)-5-fluorophenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(E)-[2-(2-chlorophenyl)-5-fluorophenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid (CID 155565726) is 1-[2-[(E)-[2-(2-chlorophenyl)-5-fluorophenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(E)-[2-(2-chlorophenyl)-5-fluorophenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(E)-[2-(2-chlorophenyl)-5-fluorophenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(CCO/N=C/c2cc(F)ccc2-c2ccccc2Cl)C1.
What is the InChIKey of 1-[2-[(E)-[2-(2-chlorophenyl)-5-fluorophenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The InChIKey is GCWZZTUUHCEMFK-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c22-20-6-2-1-5-19(20)18-8-7-17(23)12-16(18)13-24-28-11-10-25-9-3-4-15(14-25)21(26)27/h1-2,5-8,12-13,15H,3-4,9-11,14H2,(H,26,27)/b24-13+.
What are the key properties of 1-[2-[(E)-[2-(2-chlorophenyl)-5-fluorophenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
1-[2-[(E)-[2-(2-chlorophenyl)-5-fluorophenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid has a molecular weight of 404.87 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-[2-(2-chlorophenyl)-5-fluorophenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155565726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).