(E)-N-[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-4-(dimethylamino)but-2-enamide

C16H20F2N2O — CID 146097664

IUPAC(E)-N-[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-4-(dimethylamino)but-2-enamide
SMILESC=C(C)C(NC(=O)/C=C/CN(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C16H20F2N2O/c1-11(2)16(12-7-8-13(17)14(18)10-12)19-15(21)6-5-9-20(3)4/h5-8,10,16H,1,9H2,2-4H3,(H,19,21)/b6-5+
InChIKeyOEIWANVBEXEQKW-AATRIKPKSA-N
MW294.35 g/mol
LogP2.82
Rot. Bonds6

About (E)-N-[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-4-(dimethylamino)but-2-enamide

(E)-N-[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-4-(dimethylamino)but-2-enamide (PubChem CID 146097664) has the molecular formula C16H20F2N2O and a molecular weight of 294.35 g/mol. Its IUPAC name is (E)-N-[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-4-(dimethylamino)but-2-enamide
PubChem CID146097664
Molecular FormulaC16H20F2N2O
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(E)-N-[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-4-(dimethylamino)but-2-enamide
SMILESC=C(C)C(NC(=O)/C=C/CN(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C16H20F2N2O/c1-11(2)16(12-7-8-13(17)14(18)10-12)19-15(21)6-5-9-20(3)4/h5-8,10,16H,1,9H2,2-4H3,(H,19,21)/b6-5+
InChIKeyOEIWANVBEXEQKW-AATRIKPKSA-N
XLogP2.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-1H-pyrazole-5-carboxamide
CID 122144923
(2S)-N-[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-5-oxopyrrolidine-2-carboxamide
CID 129398822
(E)-3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 78841511
2-(3,4-difluorophenyl)-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]acetic acid
CID 127264815
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 103597765
(E)-3-(2,6-dichlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 78841512
N-[1-(3,4-difluorophenyl)ethyl]-2-ethylbutanamide
CID 78778244
1-[[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123500
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide
CID 43010635
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 103597755
4-(dimethylamino)-N-(2-fluoro-4-propanoylphenyl)but-2-enamide
CID 123338325
(E)-4-(dimethylamino)-N-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]but-2-enamide
CID 146076707

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-4-(dimethylamino)but-2-enamide (CID 146097664) is (E)-N-[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-4-(dimethylamino)but-2-enamide is C=C(C)C(NC(=O)/C=C/CN(C)C)c1ccc(F)c(F)c1.
What is the InChIKey of (E)-N-[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is OEIWANVBEXEQKW-AATRIKPKSA-N. The full InChI is InChI=1S/C16H20F2N2O/c1-11(2)16(12-7-8-13(17)14(18)10-12)19-15(21)6-5-9-20(3)4/h5-8,10,16H,1,9H2,2-4H3,(H,19,21)/b6-5+.
What are the key properties of (E)-N-[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 294.35 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 146097664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).