N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)-N-methylbutanamide;2,2,2-trifluoroacetic acid

C13H18F3N3O5 — CID 70980590

IUPACN-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)-N-methylbutanamide;2,2,2-trifluoroacetic acid
SMILESCN(CCN)C(=O)CCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O3.C2HF3O2/c1-13(8-6-12)9(15)3-2-7-14-10(16)4-5-11(14)17;3-2(4,5)1(6)7/h4-5H,2-3,6-8,12H2,1H3;(H,6,7)
InChIKeyJJIFCNHWCDUSER-UHFFFAOYSA-N
MW353.30 g/mol
LogP-0.26
Rot. Bonds6

About N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)-N-methylbutanamide;2,2,2-trifluoroacetic acid

N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)-N-methylbutanamide;2,2,2-trifluoroacetic acid (PubChem CID 70980590) has the molecular formula C13H18F3N3O5 and a molecular weight of 353.30 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)-N-methylbutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)-N-methylbutanamide;2,2,2-trifluoroacetic acid
PubChem CID70980590
Molecular FormulaC13H18F3N3O5
Molecular Weight353.30 g/mol
Exact Mass353.12
IUPAC NameN-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)-N-methylbutanamide;2,2,2-trifluoroacetic acid
SMILESCN(CCN)C(=O)CCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O3.C2HF3O2/c1-13(8-6-12)9(15)3-2-7-14-10(16)4-5-11(14)17;3-2(4,5)1(6)7/h4-5H,2-3,6-8,12H2,1H3;(H,6,7)
InChIKeyJJIFCNHWCDUSER-UHFFFAOYSA-N
XLogP-0.26
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 5-0.26
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 N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)-N-methylbutanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)-N-methylbutanamide;2,2,2-trifluoroacetic acid (CID 70980590) is N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)-N-methylbutanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)-N-methylbutanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)-N-methylbutanamide;2,2,2-trifluoroacetic acid is CN(CCN)C(=O)CCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)-N-methylbutanamide;2,2,2-trifluoroacetic acid?
The InChIKey is JJIFCNHWCDUSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3.C2HF3O2/c1-13(8-6-12)9(15)3-2-7-14-10(16)4-5-11(14)17;3-2(4,5)1(6)7/h4-5H,2-3,6-8,12H2,1H3;(H,6,7).
What are the key properties of N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)-N-methylbutanamide;2,2,2-trifluoroacetic acid?
N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)-N-methylbutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 353.30 g/mol, XLogP of -0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)-N-methylbutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70980590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).