N-[4-[2-[2-(1-cyanoethoxy)-4-fluoroanilino]-2-oxoethyl]phenyl]prop-2-enamide

C20H18FN3O3 — CID 166421289

IUPACN-[4-[2-[2-(1-cyanoethoxy)-4-fluoroanilino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CC(=O)Nc2ccc(F)cc2OC(C)C#N)cc1
InChIInChI=1S/C20H18FN3O3/c1-3-19(25)23-16-7-4-14(5-8-16)10-20(26)24-17-9-6-15(21)11-18(17)27-13(2)12-22/h3-9,11,13H,1,10H2,2H3,(H,23,25)(H,24,26)
InChIKeyRNXPQSWUFKHOFZ-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.42
Rot. Bonds7

About N-[4-[2-[2-(1-cyanoethoxy)-4-fluoroanilino]-2-oxoethyl]phenyl]prop-2-enamide

N-[4-[2-[2-(1-cyanoethoxy)-4-fluoroanilino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 166421289) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is N-[4-[2-[2-(1-cyanoethoxy)-4-fluoroanilino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[2-(1-cyanoethoxy)-4-fluoroanilino]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID166421289
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC NameN-[4-[2-[2-(1-cyanoethoxy)-4-fluoroanilino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CC(=O)Nc2ccc(F)cc2OC(C)C#N)cc1
InChIInChI=1S/C20H18FN3O3/c1-3-19(25)23-16-7-4-14(5-8-16)10-20(26)24-17-9-6-15(21)11-18(17)27-13(2)12-22/h3-9,11,13H,1,10H2,2H3,(H,23,25)(H,24,26)
InChIKeyRNXPQSWUFKHOFZ-UHFFFAOYSA-N
XLogP3.42
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]benzamide
CID 166421201
N-[4-(aminomethyl)phenyl]prop-2-enamide
CID 82503451
N-[4-[2-(2-fluoroanilino)-2-oxoethyl]phenyl]-4-(prop-2-enoylamino)benzamide
CID 154803721
N-[4-[2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421340
N-[4-[2-[3-(methanesulfonamido)anilino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421162
2-[4-fluoro-2-(methylaminomethyl)phenoxy]propanenitrile
CID 107695075
N-(4-fluorophenyl)-2-(4-methylphenyl)acetamide
CID 889367
2-(4-cyanoanilino)-N-(4-fluoro-2-methoxyphenyl)acetamide
CID 86825970
N-(2,4-difluorophenyl)prop-2-enamide
CID 23202681
N-(4-fluoro-2-methoxyphenyl)-2-(2-methoxyphenyl)acetamide
CID 32608110
N-[4-(1-aminoethyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 16790462
N-(4-fluoro-2-methylphenyl)-2-(4-methoxyphenyl)acetamide
CID 2676308

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(1-cyanoethoxy)-4-fluoroanilino]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-[2-(1-cyanoethoxy)-4-fluoroanilino]-2-oxoethyl]phenyl]prop-2-enamide (CID 166421289) is N-[4-[2-[2-(1-cyanoethoxy)-4-fluoroanilino]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-[2-(1-cyanoethoxy)-4-fluoroanilino]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-[2-(1-cyanoethoxy)-4-fluoroanilino]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CC(=O)Nc2ccc(F)cc2OC(C)C#N)cc1.
What is the InChIKey of N-[4-[2-[2-(1-cyanoethoxy)-4-fluoroanilino]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is RNXPQSWUFKHOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-3-19(25)23-16-7-4-14(5-8-16)10-20(26)24-17-9-6-15(21)11-18(17)27-13(2)12-22/h3-9,11,13H,1,10H2,2H3,(H,23,25)(H,24,26).
What are the key properties of N-[4-[2-[2-(1-cyanoethoxy)-4-fluoroanilino]-2-oxoethyl]phenyl]prop-2-enamide?
N-[4-[2-[2-(1-cyanoethoxy)-4-fluoroanilino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 367.38 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(1-cyanoethoxy)-4-fluoroanilino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166421289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).