1-(2-aminoethyl)-2-oxo-3,4-dihydroquinoline-3-carboxamide;2,2,2-trifluoroacetic acid

C14H16F3N3O4 — CID 68898176

IUPAC1-(2-aminoethyl)-2-oxo-3,4-dihydroquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCCN1C(=O)C(C(N)=O)Cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15N3O2.C2HF3O2/c13-5-6-15-10-4-2-1-3-8(10)7-9(11(14)16)12(15)17;3-2(4,5)1(6)7/h1-4,9H,5-7,13H2,(H2,14,16);(H,6,7)
InChIKeyJATBLNWYUWGHBO-UHFFFAOYSA-N
MW347.29 g/mol
LogP0.27
Rot. Bonds3

About 1-(2-aminoethyl)-2-oxo-3,4-dihydroquinoline-3-carboxamide;2,2,2-trifluoroacetic acid

1-(2-aminoethyl)-2-oxo-3,4-dihydroquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68898176) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is 1-(2-aminoethyl)-2-oxo-3,4-dihydroquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-2-oxo-3,4-dihydroquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68898176
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC Name1-(2-aminoethyl)-2-oxo-3,4-dihydroquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCCN1C(=O)C(C(N)=O)Cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15N3O2.C2HF3O2/c13-5-6-15-10-4-2-1-3-8(10)7-9(11(14)16)12(15)17;3-2(4,5)1(6)7/h1-4,9H,5-7,13H2,(H2,14,16);(H,6,7)
InChIKeyJATBLNWYUWGHBO-UHFFFAOYSA-N
XLogP0.27
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-2-oxo-3,4-dihydroquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-aminoethyl)-2-oxo-3,4-dihydroquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (CID 68898176) is 1-(2-aminoethyl)-2-oxo-3,4-dihydroquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-aminoethyl)-2-oxo-3,4-dihydroquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-aminoethyl)-2-oxo-3,4-dihydroquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is NCCN1C(=O)C(C(N)=O)Cc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-aminoethyl)-2-oxo-3,4-dihydroquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JATBLNWYUWGHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2.C2HF3O2/c13-5-6-15-10-4-2-1-3-8(10)7-9(11(14)16)12(15)17;3-2(4,5)1(6)7/h1-4,9H,5-7,13H2,(H2,14,16);(H,6,7).
What are the key properties of 1-(2-aminoethyl)-2-oxo-3,4-dihydroquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
1-(2-aminoethyl)-2-oxo-3,4-dihydroquinoline-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 347.29 g/mol, XLogP of 0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-2-oxo-3,4-dihydroquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68898176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).