N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid

C15H22F3N3O7 — CID 154704936

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid
SMILESNCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O5.C2HF3O2/c14-4-7-20-9-10-21-8-5-15-11(17)3-6-16-12(18)1-2-13(16)19;3-2(4,5)1(6)7/h1-2H,3-10,14H2,(H,15,17);(H,6,7)
InChIKeySLPMSPUYKWPRNY-UHFFFAOYSA-N
MW413.35 g/mol
LogP-0.96
Rot. Bonds11

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 154704936) has the molecular formula C15H22F3N3O7 and a molecular weight of 413.35 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID154704936
Molecular FormulaC15H22F3N3O7
Molecular Weight413.35 g/mol
Exact Mass413.14
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid
SMILESNCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O5.C2HF3O2/c14-4-7-20-9-10-21-8-5-15-11(17)3-6-16-12(18)1-2-13(16)19;3-2(4,5)1(6)7/h1-2H,3-10,14H2,(H,15,17);(H,6,7)
InChIKeySLPMSPUYKWPRNY-UHFFFAOYSA-N
XLogP-0.96
TPSA148.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid (CID 154704936) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid is NCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is SLPMSPUYKWPRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5.C2HF3O2/c14-4-7-20-9-10-21-8-5-15-11(17)3-6-16-12(18)1-2-13(16)19;3-2(4,5)1(6)7/h1-2H,3-10,14H2,(H,15,17);(H,6,7).
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 413.35 g/mol, XLogP of -0.96, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154704936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).