(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide

C21H22F2N2O3 — CID 8500714

IUPAC(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)/C=C/c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H22F2N2O3/c1-14-5-4-6-15(2)20(14)24-18(26)13-25(3)19(27)12-9-16-7-10-17(11-8-16)28-21(22)23/h4-12,21H,13H2,1-3H3,(H,24,26)/b12-9+
InChIKeyZTVJCSZOSMXOGR-FMIVXFBMSA-N
MW388.41 g/mol
LogP4.02
Rot. Bonds7

About (E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide

(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 8500714) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID8500714
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)/C=C/c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H22F2N2O3/c1-14-5-4-6-15(2)20(14)24-18(26)13-25(3)19(27)12-9-16-7-10-17(11-8-16)28-21(22)23/h4-12,21H,13H2,1-3H3,(H,24,26)/b12-9+
InChIKeyZTVJCSZOSMXOGR-FMIVXFBMSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.02
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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Related Compounds

(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 55771191
(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenylprop-2-enamide
CID 8500811
(E)-3-[4-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide
CID 8502468
3-(difluoromethoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
CID 8500895
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylhexa-2,4-dienamide
CID 78784454
N-cyclopropyl-4-[(E)-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide
CID 37276622
(E)-N-methyl-3-(4-methylphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 9219295
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 8752648
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996930
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333376
(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide
CID 55370957
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9428640

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide (CID 8500714) is (E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)/C=C/c1ccc(OC(F)F)cc1.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is ZTVJCSZOSMXOGR-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-14-5-4-6-15(2)20(14)24-18(26)13-25(3)19(27)12-9-16-7-10-17(11-8-16)28-21(22)23/h4-12,21H,13H2,1-3H3,(H,24,26)/b12-9+.
What are the key properties of (E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 388.41 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 8500714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).