1-[4-[2-[2-hydroxybutyl(2-hydroxypropyl)amino]ethyl]piperazin-1-yl]heptan-2-ol

C20H43N3O3 — CID 91458749

IUPAC1-[4-[2-[2-hydroxybutyl(2-hydroxypropyl)amino]ethyl]piperazin-1-yl]heptan-2-ol
SMILESCCCCCC(O)CN1CCN(CCN(CC(C)O)CC(O)CC)CC1
InChIInChI=1S/C20H43N3O3/c1-4-6-7-8-20(26)17-22-12-9-21(10-13-22)11-14-23(15-18(3)24)16-19(25)5-2/h18-20,24-26H,4-17H2,1-3H3
InChIKeyJXJHCIWPHTZOFC-UHFFFAOYSA-N
MW373.58 g/mol
LogP1.00
Rot. Bonds14

About 1-[4-[2-[2-hydroxybutyl(2-hydroxypropyl)amino]ethyl]piperazin-1-yl]heptan-2-ol

1-[4-[2-[2-hydroxybutyl(2-hydroxypropyl)amino]ethyl]piperazin-1-yl]heptan-2-ol (PubChem CID 91458749) has the molecular formula C20H43N3O3 and a molecular weight of 373.58 g/mol. Its IUPAC name is 1-[4-[2-[2-hydroxybutyl(2-hydroxypropyl)amino]ethyl]piperazin-1-yl]heptan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[2-hydroxybutyl(2-hydroxypropyl)amino]ethyl]piperazin-1-yl]heptan-2-ol
PubChem CID91458749
Molecular FormulaC20H43N3O3
Molecular Weight373.58 g/mol
Exact Mass373.33
IUPAC Name1-[4-[2-[2-hydroxybutyl(2-hydroxypropyl)amino]ethyl]piperazin-1-yl]heptan-2-ol
SMILESCCCCCC(O)CN1CCN(CCN(CC(C)O)CC(O)CC)CC1
InChIInChI=1S/C20H43N3O3/c1-4-6-7-8-20(26)17-22-12-9-21(10-13-22)11-14-23(15-18(3)24)16-19(25)5-2/h18-20,24-26H,4-17H2,1-3H3
InChIKeyJXJHCIWPHTZOFC-UHFFFAOYSA-N
XLogP1.00
TPSA70.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.58
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-hydroxypropyl-[2-[2-hydroxypropyl-[2-[2-hydroxypropyl-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethyl]amino]ethyl]amino]ethyl]amino]butan-2-ol
CID 91079735
1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethyl]amino]butan-2-ol
CID 90974274
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-(1-hydroxyundecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol
CID 91430830
1-[2-hydroxypropyl(pentyl)amino]butan-2-ol
CID 23423726
1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171080471
1-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl-propylamino]dodecan-2-ol
CID 118243054
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]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol
CID 155677711
(2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol
CID 129387119
1-[2-hydroxyethyl(2-hydroxypropyl)amino]decan-2-ol
CID 155427539

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-hydroxybutyl(2-hydroxypropyl)amino]ethyl]piperazin-1-yl]heptan-2-ol?
The IUPAC name of 1-[4-[2-[2-hydroxybutyl(2-hydroxypropyl)amino]ethyl]piperazin-1-yl]heptan-2-ol (CID 91458749) is 1-[4-[2-[2-hydroxybutyl(2-hydroxypropyl)amino]ethyl]piperazin-1-yl]heptan-2-ol.
What is the SMILES notation for 1-[4-[2-[2-hydroxybutyl(2-hydroxypropyl)amino]ethyl]piperazin-1-yl]heptan-2-ol?
The canonical SMILES for 1-[4-[2-[2-hydroxybutyl(2-hydroxypropyl)amino]ethyl]piperazin-1-yl]heptan-2-ol is CCCCCC(O)CN1CCN(CCN(CC(C)O)CC(O)CC)CC1.
What is the InChIKey of 1-[4-[2-[2-hydroxybutyl(2-hydroxypropyl)amino]ethyl]piperazin-1-yl]heptan-2-ol?
The InChIKey is JXJHCIWPHTZOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N3O3/c1-4-6-7-8-20(26)17-22-12-9-21(10-13-22)11-14-23(15-18(3)24)16-19(25)5-2/h18-20,24-26H,4-17H2,1-3H3.
What are the key properties of 1-[4-[2-[2-hydroxybutyl(2-hydroxypropyl)amino]ethyl]piperazin-1-yl]heptan-2-ol?
1-[4-[2-[2-hydroxybutyl(2-hydroxypropyl)amino]ethyl]piperazin-1-yl]heptan-2-ol has a molecular weight of 373.58 g/mol, XLogP of 1.00, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-hydroxybutyl(2-hydroxypropyl)amino]ethyl]piperazin-1-yl]heptan-2-ol is sourced from PubChem (CID 91458749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).