(E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide

C22H25FN2O4 — CID 9440936

IUPAC(E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1OCC
InChIInChI=1S/C22H25FN2O4/c1-4-28-19-12-6-16(14-20(19)29-5-2)7-13-22(27)25(3)15-21(26)24-18-10-8-17(23)9-11-18/h6-14H,4-5,15H2,1-3H3,(H,24,26)/b13-7+
InChIKeyWSVFRPCDQVRCAZ-NTUHNPAUSA-N
MW400.45 g/mol
LogP3.73
Rot. Bonds9

About (E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide

(E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 9440936) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is (E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID9440936
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name(E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1OCC
InChIInChI=1S/C22H25FN2O4/c1-4-28-19-12-6-16(14-20(19)29-5-2)7-13-22(27)25(3)15-21(26)24-18-10-8-17(23)9-11-18/h6-14H,4-5,15H2,1-3H3,(H,24,26)/b13-7+
InChIKeyWSVFRPCDQVRCAZ-NTUHNPAUSA-N
XLogP3.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9493413
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9426951
(E)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43010379
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide
CID 9440988
3-(4-ethoxy-3-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 76856794
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 9417145
(E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 9439176
(E)-3-(2-chlorophenyl)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9438905
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide
CID 9417262
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 8744762
3-(3,4-diethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603198
(E)-3-(3,4-diethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1178498

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide (CID 9440936) is (E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide is CCOc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1OCC.
What is the InChIKey of (E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is WSVFRPCDQVRCAZ-NTUHNPAUSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-4-28-19-12-6-16(14-20(19)29-5-2)7-13-22(27)25(3)15-21(26)24-18-10-8-17(23)9-11-18/h6-14H,4-5,15H2,1-3H3,(H,24,26)/b13-7+.
What are the key properties of (E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide?
(E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 400.45 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 9440936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).