ContaminantDB: Dimorpholamine

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

Record Information

Version

1.0

Creation Date

2016-05-22 07:16:49 UTC

Update Date

2016-11-09 01:16:14 UTC

Accession Number

CHEM020627

Identification

Common Name

Dimorpholamine

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Theraptique	Kegg
Dimorpholamine	MeSH
Dimorpholaminum	MeSH

Chemical Formula

C₂₀H₃₈N₄O₄

Average Molecular Mass

398.548 g/mol

Monoisotopic Mass

398.289 g/mol

CAS Registry Number

119-48-2

IUPAC Name

N-butyl-N-{2-[butyl(morpholine-4-carbonyl)amino]ethyl}morpholine-4-carboxamide

Traditional Name

dimorpholamine

SMILES

CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N1CCOCC1

InChI Identifier

InChI=1S/C20H38N4O4/c1-3-5-7-21(19(25)23-11-15-27-16-12-23)9-10-22(8-6-4-2)20(26)24-13-17-28-18-14-24/h3-18H2,1-2H3

InChI Key

HZTMGWSBSDLALI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as morpholine carboxylic acids and derivatives. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups (or derivative thereof).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Morpholine carboxylic acids and derivatives

Alternative Parents

Substituents

Morpholine-4-carboxylic acid or derivatives
Carbonic acid derivative
Urea
Oxacycle
Azacycle
Ether
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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

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	9.43 g/L	ALOGPS
logP	1.37	ALOGPS
logP	1.1	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	-0.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.56 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	109.39 m³·mol⁻¹	ChemAxon
Polarizability	45.3 Å³	ChemAxon
Number of Rings	2	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1119000000-7f64dab91a24bda9cfae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-5955000000-c9b4696e3404c746cf51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4r-9210000000-a3aec6cb93f25b861a82	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0109000000-57d6082ba051aadd4674	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01sa-2139000000-6864bf46a88f52cdacef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-1291000000-d8224434f330f56c8d39	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

3091

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Dimorpholamine (CHEM020627)

Structure for CHEM020627: Dimorpholamine