(E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-quinolin-2-ylprop-2-enamide

C21H18FN3O2 — CID 24818134

IUPAC(E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-quinolin-2-ylprop-2-enamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C21H18FN3O2/c1-25(14-20(26)24-18-7-4-6-16(22)13-18)21(27)12-11-17-10-9-15-5-2-3-8-19(15)23-17/h2-13H,14H2,1H3,(H,24,26)/b12-11+
InChIKeyBGDPUOVLEVAHCH-VAWYXSNFSA-N
MW363.39 g/mol
LogP3.48
Rot. Bonds5

About (E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-quinolin-2-ylprop-2-enamide

(E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-quinolin-2-ylprop-2-enamide (PubChem CID 24818134) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is (E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-quinolin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-quinolin-2-ylprop-2-enamide
PubChem CID24818134
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name(E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-quinolin-2-ylprop-2-enamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C21H18FN3O2/c1-25(14-20(26)24-18-7-4-6-16(22)13-18)21(27)12-11-17-10-9-15-5-2-3-8-19(15)23-17/h2-13H,14H2,1H3,(H,24,26)/b12-11+
InChIKeyBGDPUOVLEVAHCH-VAWYXSNFSA-N
XLogP3.48
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-quinolin-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-quinolin-2-ylprop-2-enamide (CID 24818134) is (E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-quinolin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-quinolin-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-quinolin-2-ylprop-2-enamide is CN(CC(=O)Nc1cccc(F)c1)C(=O)/C=C/c1ccc2ccccc2n1.
What is the InChIKey of (E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-quinolin-2-ylprop-2-enamide?
The InChIKey is BGDPUOVLEVAHCH-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-25(14-20(26)24-18-7-4-6-16(22)13-18)21(27)12-11-17-10-9-15-5-2-3-8-19(15)23-17/h2-13H,14H2,1H3,(H,24,26)/b12-11+.
What are the key properties of (E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-quinolin-2-ylprop-2-enamide?
(E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-quinolin-2-ylprop-2-enamide has a molecular weight of 363.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-quinolin-2-ylprop-2-enamide is sourced from PubChem (CID 24818134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).