Metabolite 1,10-N-diacetyltriethylenetetramine

Name
1,10-N-diacetyltriethylenetetramine
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 230.312
Monoisotopic: 230.174275964
Chemical Formula
C10H22N4O2
InChI Key
WJZSOPBEHMQITR-UHFFFAOYSA-N
InChI
InChI=1S/C10H22N4O2/c1-9(15)13-7-5-11-3-4-12-6-8-14-10(2)16/h11-12H,3-8H2,1-2H3,(H,13,15)(H,14,16)
IUPAC Name
N-[2-({2-[(2-acetamidoethyl)amino]ethyl}amino)ethyl]acetamide
SMILES
CC(=O)NCCNCCNCCNC(C)=O
Reactions
External Links
KEGG Compound
C07166
ChemSpider
29368714
BindingDB
50323751
ChEBI
39501
ChEMBL
CHEMBL609
HET
104
Predicted Properties
PropertyValueSource
Water Solubility0.214 mg/mLALOGPS
logP-1.5ALOGPS
logP-2.5ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)15.93ChemAxon
pKa (Strongest Basic)9.09ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area82.26 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity62.2 m3·mol-1ChemAxon
Polarizability26.57 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon