1-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl-propylamino]dodecan-2-ol

C23H50N4O — CID 118243054

IUPAC1-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl-propylamino]dodecan-2-ol
SMILESCCCCCCCCCCC(O)CN(CCC)CCN1CCN(CCN)CC1
InChIInChI=1S/C23H50N4O/c1-3-5-6-7-8-9-10-11-12-23(28)22-27(14-4-2)21-20-26-18-16-25(15-13-24)17-19-26/h23,28H,3-22,24H2,1-2H3
InChIKeyPOKZTGYPSAXJSX-UHFFFAOYSA-N
MW398.68 g/mol
LogP3.17
Rot. Bonds18

About 1-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl-propylamino]dodecan-2-ol

1-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl-propylamino]dodecan-2-ol (PubChem CID 118243054) has the molecular formula C23H50N4O and a molecular weight of 398.68 g/mol. Its IUPAC name is 1-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl-propylamino]dodecan-2-ol.

Molecular Properties

Compound Name1-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl-propylamino]dodecan-2-ol
PubChem CID118243054
Molecular FormulaC23H50N4O
Molecular Weight398.68 g/mol
Exact Mass398.40
IUPAC Name1-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl-propylamino]dodecan-2-ol
SMILESCCCCCCCCCCC(O)CN(CCC)CCN1CCN(CCN)CC1
InChIInChI=1S/C23H50N4O/c1-3-5-6-7-8-9-10-11-12-23(28)22-27(14-4-2)21-20-26-18-16-25(15-13-24)17-19-26/h23,28H,3-22,24H2,1-2H3
InChIKeyPOKZTGYPSAXJSX-UHFFFAOYSA-N
XLogP3.17
TPSA55.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.68
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-hydroxydodecyl-[2-[2-hydroxydodecyl-[2-[4-[2-[2-hydroxydodecyl(2-hydroxyundecyl)amino]ethyl]piperazin-1-yl]ethyl]amino]ethyl]amino]tetradecan-2-ol
CID 163496629
1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol
CID 46901149
1-[2-[decyl-[2-(didecylamino)ethyl]amino]ethyl-(2-piperidin-1-ylethyl)amino]dodecan-2-ol
CID 58527607
1-[2-[2-[2-[bis(2-hydroxytetradecyl)amino]ethoxy]ethoxy]ethyl-[2-[4-[2-[2-[2-[bis(2-hydroxytetradecyl)amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]amino]tetradecan-2-ol
CID 171653812
1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171080471
1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol
CID 59630645
1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol
CID 155677711
1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol
CID 161265025
1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol
CID 59095622
1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol
CID 71359787
1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(1-hydroxyundecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol
CID 91430830
1-(dibutylamino)undecan-2-ol
CID 101275149

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl-propylamino]dodecan-2-ol?
The IUPAC name of 1-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl-propylamino]dodecan-2-ol (CID 118243054) is 1-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl-propylamino]dodecan-2-ol.
What is the SMILES notation for 1-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl-propylamino]dodecan-2-ol?
The canonical SMILES for 1-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl-propylamino]dodecan-2-ol is CCCCCCCCCCC(O)CN(CCC)CCN1CCN(CCN)CC1.
What is the InChIKey of 1-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl-propylamino]dodecan-2-ol?
The InChIKey is POKZTGYPSAXJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H50N4O/c1-3-5-6-7-8-9-10-11-12-23(28)22-27(14-4-2)21-20-26-18-16-25(15-13-24)17-19-26/h23,28H,3-22,24H2,1-2H3.
What are the key properties of 1-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl-propylamino]dodecan-2-ol?
1-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl-propylamino]dodecan-2-ol has a molecular weight of 398.68 g/mol, XLogP of 3.17, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl-propylamino]dodecan-2-ol is sourced from PubChem (CID 118243054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).