ChemFOnt: Showing chemical card for 6-[Ethyl-(3-isobutoxy-4-isopropylphenyl)amino]nicotinic acid (CFc000239872)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:15:17 UTC

Chemfont ID

CFc000239872

Molecule Identification

Common Name

6-[Ethyl-(3-isobutoxy-4-isopropylphenyl)amino]nicotinic acid

Definition

CHEMBL1688383 belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group. Based on a literature review very few articles have been published on CHEMBL1688383.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[Ethyl-(3-isobutoxy-4-isopropylphenyl)amino]nicotinate	Generator
6-{ethyl[3-(2-methylpropoxy)-4-(propan-2-yl)phenyl]amino}pyridine-3-carboxylate	Generator

Chemical Formula

C₂₁H₂₈N₂O₃

Average Molecular Weight

356.466

Monoisotopic Molecular Weight

356.20999277

IUPAC Name

6-{ethyl[3-(2-methylpropoxy)-4-(propan-2-yl)phenyl]amino}pyridine-3-carboxylic acid

Traditional Name

6-{ethyl[4-isopropyl-3-(2-methylpropoxy)phenyl]amino}pyridine-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCN(C1=CC(OCC(C)C)=C(C=C1)C(C)C)C1=NC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C21H28N2O3/c1-6-23(20-10-7-16(12-22-20)21(24)25)17-8-9-18(15(4)5)19(11-17)26-13-14(2)3/h7-12,14-15H,6,13H2,1-5H3,(H,24,25)

InChI Key

JUCWZKDTWSKUAW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Alkyldiarylamines

Alternative Parents

Substituents

Alkyldiarylamine
Cumene
Phenylpropane
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Aniline or substituted anilines
Phenoxy compound
Phenol ether
Alkyl aryl ether
Aminopyridine
Imidolactam
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Organoheterocyclic compound
Ether
Azacycle
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.036 g/L	ALOGPS
logP	4.7	ALOGPS
logP	4.7	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	4.28	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.66 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	104 m³·mol⁻¹	ChemAxon
Polarizability	40.78 Å³	ChemAxon
Number of Rings	2	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

HMDB0260356

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26393792

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25006094

PDB ID

E80

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-[Ethyl-(3-isobutoxy-4-isopropylphenyl)amino]nicotinic acid (CFc000239872)

MOL for CFc000239872 (6-[Ethyl-(3-isobutoxy-4-isopropylphenyl)amino]nicotinic acid)

3D MOL for CFc000239872 (6-[Ethyl-(3-isobutoxy-4-isopropylphenyl)amino]nicotinic acid)

3D SDF for CFc000239872 (6-[Ethyl-(3-isobutoxy-4-isopropylphenyl)amino]nicotinic acid)

3D-SDF for CFc000239872 (6-[Ethyl-(3-isobutoxy-4-isopropylphenyl)amino]nicotinic acid)

PDB for CFc000239872 (6-[Ethyl-(3-isobutoxy-4-isopropylphenyl)amino]nicotinic acid)

3D PDB for CFc000239872 (6-[Ethyl-(3-isobutoxy-4-isopropylphenyl)amino]nicotinic acid)

SMILES for CFc000239872 (6-[Ethyl-(3-isobutoxy-4-isopropylphenyl)amino]nicotinic acid)

INCHI for CFc000239872 (6-[Ethyl-(3-isobutoxy-4-isopropylphenyl)amino]nicotinic acid)

Structure for CFc000239872 (6-[Ethyl-(3-isobutoxy-4-isopropylphenyl)amino]nicotinic acid)

3D Structure for CFc000239872 (6-[Ethyl-(3-isobutoxy-4-isopropylphenyl)amino]nicotinic acid)