(2S)-N, N’-dibutyl-2-(2-ethylhexanamido)pentanediamide (CED0179966)

Record Information

Version

1.0

Creation Date

2016-06-03 12:29:03 UTC

Update Date

2026-03-26 20:37:55 UTC

Accession Number

CHEM044692

Identification

Common Name

(2S)-N, N’-dibutyl-2-(2-ethylhexanamido)pentanediamide

Class

Small Molecule

Description

(2S)-N, N’-dibutyl-2-(2-ethylhexanamido)pentanediamide belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the chemical formula C21H41N3O3 and an average molecular weight of 383.58 g/mol. It is identified as being found in or released from one recorded source, which is drinking water and water supply. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N,N'-dibutyl-2-[(2-ethyl-1-hydroxyhexylidene)amino]pentanediimidate	Generator

Chemical Formula

C₂₁H₄₁N₃O₃

Average Molecular Mass

383.577 g/mol

Monoisotopic Mass

383.315 g/mol

CAS Registry Number

486455-65-6

IUPAC Name

N,N'-dibutyl-2-[(2-ethyl-1-hydroxyhexylidene)amino]pentanediimidic acid

Traditional Name

N,N'-dibutyl-2-[(2-ethyl-1-hydroxyhexylidene)amino]pentanediimidic acid

SMILES

CCCCN=C(O)CCC(N=C(O)C(CC)CCCC)C(O)=NCCCC

InChI Identifier

InChI=1S/C21H41N3O3/c1-5-9-12-17(8-4)20(26)24-18(21(27)23-16-11-7-3)13-14-19(25)22-15-10-6-2/h17-18H,5-16H2,1-4H3,(H,22,25)(H,23,27)(H,24,26)

InChI Key

OVUBDKNXJHOLMI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Fatty amide
N-acyl-amine
Fatty acyl
Secondary carboxylic acid amide
Carboxamide group
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.0089 g/L	ALOGPS
logP	4.1	ALOGPS
logP	2.36	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-4.2	ChemAxon
pKa (Strongest Basic)	12.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	97.77 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	111.09 m³·mol⁻¹	ChemAxon
Polarizability	46.83 Å³	ChemAxon
Number of Rings	0	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	splash10-00e9-9014000000-4e8d2c6bbf9df34528d9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05fr-9000000000-4f122dfc273c6b23b259	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05fu-9000000000-0329c7cac0688199808d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0009000000-e49603fdfd0fe98b3b01	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-025c-4239000000-e6473363f470c62028c7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9762000000-186826737200fa313009	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
2514.0	Log mg/kg	[1400:4500]	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

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	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	22.8098
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	30.2833
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	2607.48
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	2441.74
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	3183.72
Click to view 3D structure	Peptide deformylase	Q9JN24	Escherichia coli	Predicted (SEA)	182.323
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	4897.49
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	180.532
Click to view 3D structure	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	86.6462
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	5329.95
Click to view 3D structure	Glutamate--cysteine ligase catalytic subunit	P48506	Humans	Predicted (SEA)	19.3066
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	462.58
Click to view 3D structure	Phospholipase A2, membrane associated	P14555	Humans	Predicted (SEA)	3409.56
Click to view 3D structure	P-selectin	Q01102	Mus musculus	Predicted (SEA)	109.612
Click to view 3D structure	E-selectin	Q00690	Mus musculus	Predicted (SEA)	109.612
Click to view 3D structure	L-selectin	P18337	Mus musculus	Predicted (SEA)	109.612
Click to view 3D structure	Palmitoyltransferase ZDHHC20	Q5W0Z9	Humans	Predicted (SEA)	57.6863
Click to view 3D structure	Alkaline ceramidase 2	Q5QJU3	Humans	Predicted (SEA)	919.633
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	6430.5
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	6362.69
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	2421.03
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	7214.75
Click to view 3D structure	Peptide deformylase, mitochondrial	Q9HBH1	Humans	Predicted (SEA)	40.4816
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	5093.67
Click to view 3D structure	Peptide deformylase	P9WIJ3	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	1268.86