[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate

C14H18F3N3O7 — CID 137440130

IUPAC[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESNCCOCCOCCNC(=O)C(OC(=O)C(F)(F)F)N1C(=O)C=CC1=O
InChIInChI=1S/C14H18F3N3O7/c15-14(16,17)13(24)27-12(20-9(21)1-2-10(20)22)11(23)19-4-6-26-8-7-25-5-3-18/h1-2,12H,3-8,18H2,(H,19,23)
InChIKeyISJVEUOZDQIUAS-UHFFFAOYSA-N
MW397.31 g/mol
LogP-1.55
Rot. Bonds11

About [2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate

[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 137440130) has the molecular formula C14H18F3N3O7 and a molecular weight of 397.31 g/mol. Its IUPAC name is [2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID137440130
Molecular FormulaC14H18F3N3O7
Molecular Weight397.31 g/mol
Exact Mass397.11
IUPAC Name[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESNCCOCCOCCNC(=O)C(OC(=O)C(F)(F)F)N1C(=O)C=CC1=O
InChIInChI=1S/C14H18F3N3O7/c15-14(16,17)13(24)27-12(20-9(21)1-2-10(20)22)11(23)19-4-6-26-8-7-25-5-3-18/h1-2,12H,3-8,18H2,(H,19,23)
InChIKeyISJVEUOZDQIUAS-UHFFFAOYSA-N
XLogP-1.55
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate (CID 137440130) is [2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate is NCCOCCOCCNC(=O)C(OC(=O)C(F)(F)F)N1C(=O)C=CC1=O.
What is the InChIKey of [2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is ISJVEUOZDQIUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O7/c15-14(16,17)13(24)27-12(20-9(21)1-2-10(20)22)11(23)19-4-6-26-8-7-25-5-3-18/h1-2,12H,3-8,18H2,(H,19,23).
What are the key properties of [2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate?
[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 397.31 g/mol, XLogP of -1.55, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 137440130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).