[1-(2-aminoethoxy)-3,3-bis(2-hydroxyethylamino)-1-oxopropan-2-yl] dodecanoate

C21H43N3O6 — CID 174631102

IUPAC[1-(2-aminoethoxy)-3,3-bis(2-hydroxyethylamino)-1-oxopropan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C(=O)OCCN)C(NCCO)NCCO
InChIInChI=1S/C21H43N3O6/c1-2-3-4-5-6-7-8-9-10-11-18(27)30-19(21(28)29-17-12-22)20(23-13-15-25)24-14-16-26/h19-20,23-26H,2-17,22H2,1H3
InChIKeyHLENYMXFXMCZDR-UHFFFAOYSA-N
MW433.59 g/mol
LogP0.81
Rot. Bonds21

About [1-(2-aminoethoxy)-3,3-bis(2-hydroxyethylamino)-1-oxopropan-2-yl] dodecanoate

[1-(2-aminoethoxy)-3,3-bis(2-hydroxyethylamino)-1-oxopropan-2-yl] dodecanoate (PubChem CID 174631102) has the molecular formula C21H43N3O6 and a molecular weight of 433.59 g/mol. Its IUPAC name is [1-(2-aminoethoxy)-3,3-bis(2-hydroxyethylamino)-1-oxopropan-2-yl] dodecanoate.

Molecular Properties

Compound Name[1-(2-aminoethoxy)-3,3-bis(2-hydroxyethylamino)-1-oxopropan-2-yl] dodecanoate
PubChem CID174631102
Molecular FormulaC21H43N3O6
Molecular Weight433.59 g/mol
Exact Mass433.32
IUPAC Name[1-(2-aminoethoxy)-3,3-bis(2-hydroxyethylamino)-1-oxopropan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C(=O)OCCN)C(NCCO)NCCO
InChIInChI=1S/C21H43N3O6/c1-2-3-4-5-6-7-8-9-10-11-18(27)30-19(21(28)29-17-12-22)20(23-13-15-25)24-14-16-26/h19-20,23-26H,2-17,22H2,1H3
InChIKeyHLENYMXFXMCZDR-UHFFFAOYSA-N
XLogP0.81
TPSA143.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide
CID 138401878
[(2R,3R)-1,4-bis(2-aminoethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate
CID 118618039
diethyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237476
[(2R,3R)-4-(2-aminoethylamino)-1-(ethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate
CID 118618000
(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate
CID 58096719
(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate
CID 58052162
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
2,3-di(octadecanoyloxy)propyl octadecanoate;2-(2-hydroxyethylamino)ethanol
CID 87199255
[(2R,3R)-7-amino-1-(2-aminoethylamino)-1,4-dioxo-2-undecanoyloxyheptan-3-yl] undecanoate;[(2R,3R)-7-amino-1-(2-aminoethylamino)-2-nonanoyloxy-1,4-dioxoheptan-3-yl] nonanoate
CID 157088129
(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
CID 88514645
heptadecan-9-yl 8-aminooctanoate
CID 129073840
hexadecan-7-yl 6-aminohexanoate
CID 162516295

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethoxy)-3,3-bis(2-hydroxyethylamino)-1-oxopropan-2-yl] dodecanoate?
The IUPAC name of [1-(2-aminoethoxy)-3,3-bis(2-hydroxyethylamino)-1-oxopropan-2-yl] dodecanoate (CID 174631102) is [1-(2-aminoethoxy)-3,3-bis(2-hydroxyethylamino)-1-oxopropan-2-yl] dodecanoate.
What is the SMILES notation for [1-(2-aminoethoxy)-3,3-bis(2-hydroxyethylamino)-1-oxopropan-2-yl] dodecanoate?
The canonical SMILES for [1-(2-aminoethoxy)-3,3-bis(2-hydroxyethylamino)-1-oxopropan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)OC(C(=O)OCCN)C(NCCO)NCCO.
What is the InChIKey of [1-(2-aminoethoxy)-3,3-bis(2-hydroxyethylamino)-1-oxopropan-2-yl] dodecanoate?
The InChIKey is HLENYMXFXMCZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N3O6/c1-2-3-4-5-6-7-8-9-10-11-18(27)30-19(21(28)29-17-12-22)20(23-13-15-25)24-14-16-26/h19-20,23-26H,2-17,22H2,1H3.
What are the key properties of [1-(2-aminoethoxy)-3,3-bis(2-hydroxyethylamino)-1-oxopropan-2-yl] dodecanoate?
[1-(2-aminoethoxy)-3,3-bis(2-hydroxyethylamino)-1-oxopropan-2-yl] dodecanoate has a molecular weight of 433.59 g/mol, XLogP of 0.81, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethoxy)-3,3-bis(2-hydroxyethylamino)-1-oxopropan-2-yl] dodecanoate is sourced from PubChem (CID 174631102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).