ContaminantDB: Procainamide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:45:21 UTC

Update Date

2016-11-09 01:15:29 UTC

Accession Number

CHEM016847

Identification

Common Name

Procainamide

Class

Small Molecule

Description

A derivative of procaine with less CNS action.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Biocoryl	ChEBI
p-Amino-N-(2-diethylaminoethyl)benzamide	ChEBI
p-Aminobenzoic diethylaminoethylamide	ChEBI
Procainamida	ChEBI
Procainamidum	ChEBI
Apo-procainamide	HMDB
Parke davis brand OF procainamide hydrochloride	HMDB
Procainamide hydrochloride	HMDB
Procamide	HMDB
Procanbid	HMDB
Apotex brand OF procainamide hydrochloride	HMDB
Hydrochloride, procainamide	HMDB
Procan	HMDB
Uriach brand OF procainamide hydrochloride	HMDB
Apothecon brand OF procainamide hydrochloride	HMDB
Novocainamide	HMDB
Novocamid	HMDB
Pfizer brand OF procainamide hydrochloride	HMDB
Procaine amide	HMDB
Procan SR	HMDB
Pronestyl	HMDB
Rhythmin	HMDB
Sidmark brand OF procainamide hydrochloride	HMDB
Amide, procaine	HMDB
Bristol-myers squibb brand OF procainamide hydrochloride	HMDB
Monarch brand OF procainamide hydrochloride	HMDB

Chemical Formula

C₁₃H₂₁N₃O

Average Molecular Mass

235.325 g/mol

Monoisotopic Mass

235.168 g/mol

CAS Registry Number

51-06-9

IUPAC Name

4-amino-N-[2-(diethylamino)ethyl]benzamide

Traditional Name

procainamide

SMILES

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

InChI Identifier

InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)

InChI Key

REQCZEXYDRLIBE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminobenzamides

Alternative Parents

Substituents

Aminobenzamide
Benzamide
Benzoyl
Aniline or substituted anilines
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxylic acid derivative
Amine
Organooxygen compound
Organonitrogen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzamides (CHEBI:8428 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.02 g/L	ALOGPS
logP	1.42	ALOGPS
logP	0.95	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	15.75	ChemAxon
pKa (Strongest Basic)	9.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	72.25 m³·mol⁻¹	ChemAxon
Polarizability	27.69 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-9700000000-95dbcabafddc689c7c51	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1090000000-bef3da50733e1140e14a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-a32b895dd0eb19dc8813	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9110000000-20900032e174aab10a1b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-03dr-1940000000-b9d8d6702d2ec39984a3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-03dr-1940000000-b9d8d6702d2ec39984a3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-5900000000-c7352292c2ca704d6892	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-03dr-0940000000-98ab06e1b8550215cdaa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-3c9d04ec798748cc957a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0190000000-ec82e6634f5291088253	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001l-6690000000-309e42ec6748fb795a10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-0b46b12a4a8fed4dd328	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-b59dd73be5c5027352ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-4390000000-a08741c73eb9ea2fcfdc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-800956671d0607615bdd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ri-1790000000-c34ddbb3ff1c0983adcb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-2910000000-eade1dffa69e386cc91e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-9400000000-40f1c1ebcfeb2029c8d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01p9-0970000000-f20ad5a122356337eb22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0229-1900000000-554557c10d38fea3d2b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-8900000000-016dd1ee9cecc2bf22e2	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum