4-(dimethylamino)-N-(2-fluoro-4-propanoylphenyl)but-2-enamide

C15H19FN2O2 — CID 123338325

IUPAC4-(dimethylamino)-N-(2-fluoro-4-propanoylphenyl)but-2-enamide
SMILESCCC(=O)c1ccc(NC(=O)C=CCN(C)C)c(F)c1
InChIInChI=1S/C15H19FN2O2/c1-4-14(19)11-7-8-13(12(16)10-11)17-15(20)6-5-9-18(2)3/h5-8,10H,4,9H2,1-3H3,(H,17,20)
InChIKeyZJZHHSJVRBAVDY-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.47
Rot. Bonds6

About 4-(dimethylamino)-N-(2-fluoro-4-propanoylphenyl)but-2-enamide

4-(dimethylamino)-N-(2-fluoro-4-propanoylphenyl)but-2-enamide (PubChem CID 123338325) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(2-fluoro-4-propanoylphenyl)but-2-enamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-(2-fluoro-4-propanoylphenyl)but-2-enamide
PubChem CID123338325
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name4-(dimethylamino)-N-(2-fluoro-4-propanoylphenyl)but-2-enamide
SMILESCCC(=O)c1ccc(NC(=O)C=CCN(C)C)c(F)c1
InChIInChI=1S/C15H19FN2O2/c1-4-14(19)11-7-8-13(12(16)10-11)17-15(20)6-5-9-18(2)3/h5-8,10H,4,9H2,1-3H3,(H,17,20)
InChIKeyZJZHHSJVRBAVDY-UHFFFAOYSA-N
XLogP2.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.47
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)-4-(dimethylamino)-N-(4-ethenylphenyl)but-2-enamide
CID 144832726
N-(2,4-difluorophenyl)-2-oxoacetamide
CID 115165918
N-(2-fluoro-4-methylphenyl)propanamide
CID 60628124
5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid
CID 138491249
N-(2-fluoro-5-propanoylphenyl)-5-oxohexanamide
CID 166263366
3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid
CID 76988149
(E)-N-[1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-4-(dimethylamino)but-2-enamide
CID 146097664
(E)-N-[(5-cyclopropyl-2-fluorophenyl)methyl]-4-(dimethylamino)but-2-enamide
CID 146097758
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 6445562
(E)-4-(dimethylamino)-N-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]but-2-enamide
CID 146295067
N-(4-bromo-2-fluorophenyl)-2-(4-propanoylphenoxy)acetamide
CID 2711563
(E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
CID 172614193

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-(2-fluoro-4-propanoylphenyl)but-2-enamide?
The IUPAC name of 4-(dimethylamino)-N-(2-fluoro-4-propanoylphenyl)but-2-enamide (CID 123338325) is 4-(dimethylamino)-N-(2-fluoro-4-propanoylphenyl)but-2-enamide.
What is the SMILES notation for 4-(dimethylamino)-N-(2-fluoro-4-propanoylphenyl)but-2-enamide?
The canonical SMILES for 4-(dimethylamino)-N-(2-fluoro-4-propanoylphenyl)but-2-enamide is CCC(=O)c1ccc(NC(=O)C=CCN(C)C)c(F)c1.
What is the InChIKey of 4-(dimethylamino)-N-(2-fluoro-4-propanoylphenyl)but-2-enamide?
The InChIKey is ZJZHHSJVRBAVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-4-14(19)11-7-8-13(12(16)10-11)17-15(20)6-5-9-18(2)3/h5-8,10H,4,9H2,1-3H3,(H,17,20).
What are the key properties of 4-(dimethylamino)-N-(2-fluoro-4-propanoylphenyl)but-2-enamide?
4-(dimethylamino)-N-(2-fluoro-4-propanoylphenyl)but-2-enamide has a molecular weight of 278.33 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-(2-fluoro-4-propanoylphenyl)but-2-enamide is sourced from PubChem (CID 123338325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).