ChemFOnt: Showing chemical card for 2-(2-Cyclohexylethylhydrazono)propionic acid (CFc000228933)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:55:14 UTC

Chemfont ID

CFc000228933

Molecule Identification

Common Name

2-(2-Cyclohexylethylhydrazono)propionic acid

Definition

2-[2-(2-cyclohexylethyl)hydrazin-1-ylidene]propanoic acid belongs to the class of organic compounds known as n-alkylated hydrazones. These are organonitrogen compounds containing a hydrazone group that is substituted with an alkyl group. They have the generic structure RNN=C(R')R\" (R= alkyl group; R',R\"= H or organyl group). Based on a literature review very few articles have been published on 2-[2-(2-cyclohexylethyl)hydrazin-1-ylidene]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[2-(2-Cyclohexylethyl)hydrazin-1-ylidene]propanoate	Generator
2-(2-Cyclohexylethylhydrazono)propionate	Generator

Chemical Formula

C₁₁H₂₀N₂O₂

Average Molecular Weight

212.293

Monoisotopic Molecular Weight

212.152477892

IUPAC Name

2-[2-(2-cyclohexylethyl)hydrazin-1-ylidene]propanoic acid

Traditional Name

2-[2-(2-cyclohexylethyl)hydrazin-1-ylidene]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(=NNCCC1CCCCC1)C(O)=O

InChI Identifier

InChI=1S/C11H20N2O2/c1-9(11(14)15)13-12-8-7-10-5-3-2-4-6-10/h10,12H,2-8H2,1H3,(H,14,15)

InChI Key

IPGKROMWTLUUOT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylated hydrazones. These are organonitrogen compounds containing a hydrazone group that is substituted with an alkyl group. They have the generic structure RNN=C(R')R\" (R= alkyl group; R',R\"= H or organyl group).

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Hydrazines and derivatives

Direct Parent

N-alkylated hydrazones

Alternative Parents

Substituents

N-alkylated hydrazone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.38 g/L	ALOGPS
logP	1.93	ALOGPS
logP	2.49	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	69.28 m³·mol⁻¹	ChemAxon
Polarizability	24.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0249399

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23352394

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129685

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(2-Cyclohexylethylhydrazono)propionic acid (CFc000228933)

MOL for CFc000228933 (2-(2-Cyclohexylethylhydrazono)propionic acid)

3D MOL for CFc000228933 (2-(2-Cyclohexylethylhydrazono)propionic acid)

3D SDF for CFc000228933 (2-(2-Cyclohexylethylhydrazono)propionic acid)

3D-SDF for CFc000228933 (2-(2-Cyclohexylethylhydrazono)propionic acid)

PDB for CFc000228933 (2-(2-Cyclohexylethylhydrazono)propionic acid)

3D PDB for CFc000228933 (2-(2-Cyclohexylethylhydrazono)propionic acid)

SMILES for CFc000228933 (2-(2-Cyclohexylethylhydrazono)propionic acid)

INCHI for CFc000228933 (2-(2-Cyclohexylethylhydrazono)propionic acid)

Structure for CFc000228933 (2-(2-Cyclohexylethylhydrazono)propionic acid)

3D Structure for CFc000228933 (2-(2-Cyclohexylethylhydrazono)propionic acid)