ContaminantDB: N-Acetylhistamine

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:23:02 UTC

Update Date

2016-11-09 01:18:40 UTC

Accession Number

CHEM028331

Identification

Common Name

N-Acetylhistamine

Class

Small Molecule

Description

A member of the class of acetamides that is acetamide comprising histamine having an acetyl group attached to the side-chain amino function.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(2-Acetamidoethyl)imidazole	ChEBI
4-(2-Acetylaminoethyl)imidazole	ChEBI
4-(beta-Acetylaminoethyl)imidazole	ChEBI
alpha-N-Acetylhistamine	ChEBI
N-[2-(1H-IMIDAZOL-4-yl)ethyl]acetamide	ChEBI
Nalpha-acetylhistamine	ChEBI
Nomega-acetylhistamine	ChEBI
Omega-N-acetylhistamine	ChEBI
4-(b-Acetylaminoethyl)imidazole	Generator
4-(Β-acetylaminoethyl)imidazole	Generator
a-N-Acetylhistamine	Generator
Α-N-acetylhistamine	Generator
Acetamide, N-(2-(1H-imidazol-4-yl)ethyl)- (9ci)	HMDB
Acetamide, N-(2-imidazol-4-ylethyl)- (8ci)	HMDB
Acetamide, {n-[2-(1H-imidazol-4-yl)ethyl]-}	HMDB
Acetylhistamine	HMDB
AHN	HMDB
Imidazole C-4(5) deriv. 1	HMDB
N'-acetylhistamine	HMDB
N-(2-(1H-Imidazol-4-yl)ethyl)acetamide	HMDB
N-(2-(1H-Imidazol-4-yl)ethyl)acetamide (acd/name 4.0)	HMDB
N-(2-(Imidazol-4-yl)ethyl)acetamide	HMDB
N-(2-Imidazol-4-ylethyl)-acetamide	HMDB
N-.Omega.-acetylhistamine	HMDB
N-Omega-acetyl-histamine	HMDB
N-Omega-acetylhistamine	HMDB
N-[2-(1H-Imidazol-4-yl)ethyl]-acetamide	HMDB
N-[2-(3H-Imidazol-4-yl)ethyl]acetamide	HMDB
N-Acetylhistamine	KEGG

Chemical Formula

C₁₄H₂₂N₆O₂

Average Molecular Mass

306.364 g/mol

Monoisotopic Mass

306.180 g/mol

CAS Registry Number

673-49-4

IUPAC Name

N-[2-(1H-imidazol-5-yl)ethyl]acetamide

Traditional Name

N-acetylhistamine

SMILES

CC(=O)NCCC1=CN=CN1.CC(=O)NCCC1=CNC=N1

InChI Identifier

InChI=1S/2C7H11N3O/c2*1-6(11)9-3-2-7-4-8-5-10-7/h2*4-5H,2-3H2,1H3,(H,8,10)(H,9,11)

InChI Key

YGZLECLYVAYZKA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. N-acetyl-2-arylethylamines are compounds containing an acetamide group that is N-linked to an arylethylamine.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

N-acetyl-2-arylethylamines

Alternative Parents

Substituents

N-acetyl-2-arylethylamine
Azole
Imidazole
Heteroaromatic compound
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

imidazoles (CHEBI:28483 )
acetamides (CHEBI:28483 )

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	2.83 g/L	ALOGPS
logP	-0.46	ALOGPS
logP	-1.2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.94	ChemAxon
pKa (Strongest Basic)	6.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.78 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	41.67 m³·mol⁻¹	ChemAxon
Polarizability	16.24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-0uxr-3900000000-d8ae05cd513aafb1e8b8	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0uxr-3900000000-d8ae05cd513aafb1e8b8	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-0900000000-2dfb1ae92e261d890924	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-003u-9200000000-c2cd0a732f2c5054c24d	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 - LC-ESI-QQ , negative	splash10-0udi-0900000000-d0bc73206be68067f9a5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-0900000000-835331e6a6b0dc9ff0bb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-4900000000-57a127cb56f0680d010c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-001i-9200000000-0b6fc56d8ae42e3e9d68	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-001i-9000000000-e259ccc99fabcad89477	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0udi-0900000000-27c24608d70cabc3f3be	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-9500000000-f695664eaae1501afed2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-9000000000-2ac0af2751c6c863cf8b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-9000000000-8063da1e33f922c07a87	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-014j-9000000000-fba02d7e1796abce7418	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9700000000-e9275a5f9b9bfd4fa339	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0002-9000000000-2e4192f9db4adb25cbe7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0udi-2900000000-9cce9f1ebcda40f2f0df	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-9200000000-636d6bfe4e0886f5fe85	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0udi-1900000000-bfb58634d27518bf23c4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9600000000-0ade06e0ddc403d2ba23	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0f6t-8900000000-98c9eea3bd9e72514a9c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0002-9000000000-ab0bdee2f1ac65414e40	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-001i-9200000000-b9a62e0f9ec59ff00801	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ik9-1900000000-5311bce7d65a52133abd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9700000000-63ea38d6f6a6d3615d9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015d-9000000000-6f330be8167d7f408e1d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1900000000-5422a39dc096efcd42eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0nn9-7900000000-0c01f02bfbb10b61d801	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-b8d5d859032983134900	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