N,N'-Diethylcarbanilide (CED0182572)

Record Information

Version

1.0

Creation Date

2016-05-22 03:53:17 UTC

Update Date

2026-08-19 20:33:54 UTC

Accession Number

CHEM017050

Identification

Common Name

N,N'-Diethylcarbanilide

Class

Small Molecule

Description

N,N'-Diethylcarbanilide is an organic compound with the chemical formula C17H20N2O and an average molecular weight of 268.36 g/mol. N,N'-Diethylcarbanilide belongs to the n-phenylureas, a subclass of benzene and substituted derivatives within the organic compounds. This substance is classified as a benzenoid. The compound has been identified in or released from eight recorded sources. These sources include drinking water and water supply, specifically drinking water, as well as building and construction materials such as stairs and ramps. Additionally, it is associated with electrical and electronic equipment, including radio transmission systems, electric switches, electrodes, fixed capacitors and their manufacture, and conductors or conductive bodies characterized by the conductive materials. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Centralite	MeSH
Diethyldiphenylurea	MeSH
N,N'-diethylcarbanilide	MeSH

Chemical Formula

C₁₇H₂₀N₂O

Average Molecular Mass

268.360 g/mol

Monoisotopic Mass

268.158 g/mol

CAS Registry Number

85-98-3

IUPAC Name

1,3-diethyl-1,3-diphenylurea

Traditional Name

centralite

SMILES

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

InChI Identifier

InChI=1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3

InChI Key

PZIMIYVOZBTARW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

N-phenylurea
Urea
Carbonic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.19 g/L	ALOGPS
logP	3.33	ALOGPS
logP	3.56	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.55 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	81.78 m³·mol⁻¹	ChemAxon
Polarizability	29.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0090000000-dfbcd9b8a7ea2725ca46	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-0690000000-0c7d2bd2bc9ceb7800fc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-5910000000-a103f091b131a6e877f9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0090000000-52d36a3acbaaf9f253f6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01bi-0490000000-c4044d75cb587b74e348	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03k9-2950000000-6b46d5af745068837d90	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
1505.0	Log mg/kg	[850:2700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
115	Drinking water	Drinking water & water supply	Not Available
500	Stairs And Ramps	Building & Construction	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
634	Buckles	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	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	299.797
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	423.422
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	295.282
Click to view 3D structure	Pancreatic alpha-amylase	P00689	Rattus norvegicus	Predicted (SEA)	1.40129
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	222.571
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	819.285
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	205.522
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	185.904
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	143.243
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	140.985
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	34.098
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	238.53
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	1311.21
Click to view 3D structure	Energy-coupling factor transporter transmembrane protein EcfT	A0A510WMC0	Lactobacillus casei	Predicted (SEA)	1.71268
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	271.538
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	363.478
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	561.76
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	205.989
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	511.469
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	374.533
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	737.466
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	116.852
Click to view 3D structure	Leukotriene B4 receptor 2	Q9JJL9	Mus musculus	Predicted (SEA)	2.95827
Click to view 3D structure	E3 ubiquitin-protein ligase RNF4	P78317	Humans	Predicted (SEA)	5.13805
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	29.3492