ChemFOnt: Showing chemical card for N-Acetyl-3-hydroxyprocainamide (CFc000041422)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:25 UTC

Chemfont ID

CFc000041422

Molecule Identification

Common Name

N-Acetyl-3-hydroxyprocainamide

Definition

578

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
NA-3-HP	HMDB

Chemical Formula

C₁₅H₂₃N₃O₃

Average Molecular Weight

293.3614

Monoisotopic Molecular Weight

293.173941617

IUPAC Name

N-[2-(diethylamino)ethyl]-3-hydroxy-4-[(1-hydroxyethylidene)amino]benzene-1-carboximidic acid

Traditional Name

N-[2-(diethylamino)ethyl]-3-hydroxy-4-[(1-hydroxyethylidene)amino]benzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H23N3O3/c1-4-18(5-2)9-8-16-15(21)12-6-7-13(14(20)10-12)17-11(3)19/h6-7,10,20H,4-5,8-9H2,1-3H3,(H,16,21)(H,17,19)

InChI Key

REELIONXYPAEGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
Acetanilide
Benzamide
N-acetylarylamine
Anilide
Benzoyl
N-arylamide
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Acetamide
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxylic acid derivative
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060996)

Organ

Kidney (HMDB: HMDB0060996)
Liver (HMDB: HMDB0060996)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060996)

Cellular substructure

Cytoplasm (HMDB: HMDB0060996)

Source

Endogenous

Endogenous (HMDB: HMDB0060996)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	1.64	ALOGPS
logP	0.82	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.67	ChemAxon
pKa (Strongest Basic)	9.95	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.65 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	85.67 m³·mol⁻¹	ChemAxon
Polarizability	33.36 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

HMDB0060996

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133158

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetyl-3-hydroxyprocainamide (CFc000041422)

MOL for CFc000041422 (N-Acetyl-3-hydroxyprocainamide)

3D MOL for CFc000041422 (N-Acetyl-3-hydroxyprocainamide)

3D SDF for CFc000041422 (N-Acetyl-3-hydroxyprocainamide)

3D-SDF for CFc000041422 (N-Acetyl-3-hydroxyprocainamide)

PDB for CFc000041422 (N-Acetyl-3-hydroxyprocainamide)

3D PDB for CFc000041422 (N-Acetyl-3-hydroxyprocainamide)

SMILES for CFc000041422 (N-Acetyl-3-hydroxyprocainamide)

INCHI for CFc000041422 (N-Acetyl-3-hydroxyprocainamide)

Structure for CFc000041422 (N-Acetyl-3-hydroxyprocainamide)

3D Structure for CFc000041422 (N-Acetyl-3-hydroxyprocainamide)