Butanamide, N,N'-1,4-phenylenebis[3-oxo- (CED0180178)

Record Information

Version

1.0

Creation Date

2016-05-19 03:33:52 UTC

Update Date

2026-08-19 06:01:17 UTC

Accession Number

CHEM011157

Identification

Common Name

Butanamide, N,N'-1,4-phenylenebis[3-oxo-

Class

Small Molecule

Description

Butanamide, N,N'-1,4-phenylenebis[3-oxo- is an organic compound with the formula C14H16N2O4 and an average molecular weight of 276.29 g/mol. Butanamide, N,N'-1,4-phenylenebis[3-oxo- belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. It is classified under the superclass of benzenoids. This substance has been found in or released from drinking water and water supply sources, specifically drinking water. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₁₆N₂O₄

Average Molecular Mass

276.292 g/mol

Monoisotopic Mass

276.111 g/mol

CAS Registry Number

24731-73-5

IUPAC Name

3-oxo-N-[4-(3-oxobutanamido)phenyl]butanamide

Traditional Name

3-oxo-N-[4-(3-oxobutanamido)phenyl]butanamide

SMILES

CC(=O)CC(=O)NC1=CC=C(NC(=O)CC(C)=O)C=C1

InChI Identifier

InChI=1S/C14H16N2O4/c1-9(17)7-13(19)15-11-3-5-12(6-4-11)16-14(20)8-10(2)18/h3-6H,7-8H2,1-2H3,(H,15,19)(H,16,20)

InChI Key

OWGNKUKYZPVEFS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Anilide
N-arylamide
Fatty amide
1,3-dicarbonyl compound
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Ketone
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	0.061 g/L	ALOGPS
logP	0.54	ALOGPS
logP	0.89	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	10.43	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.34 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	75.57 m³·mol⁻¹	ChemAxon
Polarizability	28.26 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056u-1190000000-27022b5fc560cdfcabe5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6u-6960000000-0f5764e7f3d12bf1015c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-9700000000-c00db5a5440b1cd2399c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0090000000-9807548209720f2778f6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-057l-3390000000-e50b839b0585eabee2fe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-6900000000-7913b4c07594582751fb	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2613.0	Log mg/kg	[1500:4600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	38.4575
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	15.6477
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	51.3026
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	76.1365
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	43.9848
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	84.6221
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	480.096
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	194.857
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	210.66
Click to view 3D structure	Histone deacetylase 5	Q9UQL6	Humans	Predicted (SEA)	63.6807
Click to view 3D structure	Histone deacetylase 3	O15379	Humans	Predicted (SEA)	104.474
Click to view 3D structure	Photosystem II protein D1	P06402	Marchantia polymorpha	Predicted (SEA)	1.24559
Click to view 3D structure	Histone deacetylase 4	P56524	Humans	Predicted (SEA)	71.232
Click to view 3D structure	Polyamine deacetylase HDAC10	Q969S8	Humans	Predicted (SEA)	49.045
Click to view 3D structure	Histone deacetylase 2	Q92769	Humans	Predicted (SEA)	126.894
Click to view 3D structure	Histone deacetylase 8	Q9BY41	Humans	Predicted (SEA)	167.687
Click to view 3D structure	Histone deacetylase 7	Q8WUI4	Humans	Predicted (SEA)	78.6277
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	82.5202
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	516.997
Click to view 3D structure	Histone deacetylase 9	Q9UKV0	Humans	Predicted (SEA)	77.46
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	96.4552
Click to view 3D structure	Bifunctional epoxide hydrolase 2	P34913	Humans	Predicted (SEA)	75.9808
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	55.9736
Click to view 3D structure	Epoxide hydrolase 1	P07099	Humans	Predicted (SEA)	17.1268
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	58.9319