4-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid

C14H20F3N3O5 — CID 70981143

IUPAC4-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid
SMILESCNCCN(C)C(=O)CCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O3.C2HF3O2/c1-13-7-9-14(2)10(16)4-3-8-15-11(17)5-6-12(15)18;3-2(4,5)1(6)7/h5-6,13H,3-4,7-9H2,1-2H3;(H,6,7)
InChIKeyBCLQXKHXBZNLCZ-UHFFFAOYSA-N
MW367.32 g/mol
LogP0.00
Rot. Bonds7

About 4-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid

4-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 70981143) has the molecular formula C14H20F3N3O5 and a molecular weight of 367.32 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid
PubChem CID70981143
Molecular FormulaC14H20F3N3O5
Molecular Weight367.32 g/mol
Exact Mass367.14
IUPAC Name4-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid
SMILESCNCCN(C)C(=O)CCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O3.C2HF3O2/c1-13-7-9-14(2)10(16)4-3-8-15-11(17)5-6-12(15)18;3-2(4,5)1(6)7/h5-6,13H,3-4,7-9H2,1-2H3;(H,6,7)
InChIKeyBCLQXKHXBZNLCZ-UHFFFAOYSA-N
XLogP0.00
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid (CID 70981143) is 4-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid is CNCCN(C)C(=O)CCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is BCLQXKHXBZNLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3.C2HF3O2/c1-13-7-9-14(2)10(16)4-3-8-15-11(17)5-6-12(15)18;3-2(4,5)1(6)7/h5-6,13H,3-4,7-9H2,1-2H3;(H,6,7).
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid?
4-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 367.32 g/mol, XLogP of 0.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70981143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).