ChemFOnt: Showing chemical card for 4-(1,3-Dihydroxy-4,4,5,5-tetramethyl-imidazolidin-2-yl)benzoic acid (CFc000224411)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:52 UTC

Chemfont ID

CFc000224411

Molecule Identification

Common Name

4-(1,3-Dihydroxy-4,4,5,5-tetramethyl-imidazolidin-2-yl)benzoic acid

Definition

4-(1,3-Dihydroxy-4,4,5,5-tetramethyl-imidazolidin-2-yl)benzoic acid belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group. Based on a literature review very few articles have been published on 4-(1,3-Dihydroxy-4,4,5,5-tetramethyl-imidazolidin-2-yl)benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(1,3-Dihydroxy-4,4,5,5-tetramethyl-imidazolidin-2-yl)benzoate	Generator

Chemical Formula

C₁₄H₂₀N₂O₄

Average Molecular Weight

280.324

Monoisotopic Molecular Weight

280.142307132

IUPAC Name

4-(1,3-dihydroxy-4,4,5,5-tetramethylimidazolidin-2-yl)benzoic acid

Traditional Name

4-(1,3-dihydroxy-4,4,5,5-tetramethylimidazolidin-2-yl)benzoic acid

CAS Registry Number

Not Available

SMILES

CC1(C)N(O)C(N(O)C1(C)C)C1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C14H20N2O4/c1-13(2)14(3,4)16(20)11(15(13)19)9-5-7-10(8-6-9)12(17)18/h5-8,11,19-20H,1-4H3,(H,17,18)

InChI Key

JBDLPHRPJCCPSH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Phenylimidazolidines

Alternative Parents

Substituents

Phenylimidazolidine
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Azacycle
N-organohydroxylamine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
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	8.24 g/L	ALOGPS
logP	1.26	ALOGPS
logP	1.61	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	84.24 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.7 m³·mol⁻¹	ChemAxon
Polarizability	29.27 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

HMDB0244875

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14205446

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19374994

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-(1,3-Dihydroxy-4,4,5,5-tetramethyl-imidazolidin-2-yl)benzoic acid (CFc000224411)

MOL for CFc000224411 (4-(1,3-Dihydroxy-4,4,5,5-tetramethyl-imidazolidin-2-yl)benzoic acid)

3D MOL for CFc000224411 (4-(1,3-Dihydroxy-4,4,5,5-tetramethyl-imidazolidin-2-yl)benzoic acid)

3D SDF for CFc000224411 (4-(1,3-Dihydroxy-4,4,5,5-tetramethyl-imidazolidin-2-yl)benzoic acid)

3D-SDF for CFc000224411 (4-(1,3-Dihydroxy-4,4,5,5-tetramethyl-imidazolidin-2-yl)benzoic acid)

PDB for CFc000224411 (4-(1,3-Dihydroxy-4,4,5,5-tetramethyl-imidazolidin-2-yl)benzoic acid)

3D PDB for CFc000224411 (4-(1,3-Dihydroxy-4,4,5,5-tetramethyl-imidazolidin-2-yl)benzoic acid)

SMILES for CFc000224411 (4-(1,3-Dihydroxy-4,4,5,5-tetramethyl-imidazolidin-2-yl)benzoic acid)

INCHI for CFc000224411 (4-(1,3-Dihydroxy-4,4,5,5-tetramethyl-imidazolidin-2-yl)benzoic acid)

Structure for CFc000224411 (4-(1,3-Dihydroxy-4,4,5,5-tetramethyl-imidazolidin-2-yl)benzoic acid)

3D Structure for CFc000224411 (4-(1,3-Dihydroxy-4,4,5,5-tetramethyl-imidazolidin-2-yl)benzoic acid)