2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide

C18H17NO2 — CID 78119677

IUPAC2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide
SMILESCC(=O)C(=Cc1ccccc1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C18H17NO2/c1-13-7-6-10-16(11-13)19-18(21)17(14(2)20)12-15-8-4-3-5-9-15/h3-12H,1-2H3,(H,19,21)
InChIKeyWICHKMSBMKZIMR-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.61
Rot. Bonds4

About 2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide

2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide (PubChem CID 78119677) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide.

Molecular Properties

Compound Name2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide
PubChem CID78119677
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide
SMILESCC(=O)C(=Cc1ccccc1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C18H17NO2/c1-13-7-6-10-16(11-13)19-18(21)17(14(2)20)12-15-8-4-3-5-9-15/h3-12H,1-2H3,(H,19,21)
InChIKeyWICHKMSBMKZIMR-UHFFFAOYSA-N
XLogP3.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylphenyl)-N'-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]oxamide
CID 99907772
(Z)-N-(3-acetamidophenyl)-2-methyl-3-phenylprop-2-enamide
CID 889416
N'-(benzylideneamino)-N-(3-methylphenyl)oxamide
CID 4143039
(2E,4E)-N-(3-methylphenyl)-5-phenylpenta-2,4-dienamide
CID 56640990
N-(3-methylphenyl)-2-oxo-2-phenylacetamide
CID 82117205
N-(3-methylphenyl)acetamide
CID 10843
(2E)-N-(3-methylphenyl)-2-prop-1-en-2-ylpenta-2,4-dienamide
CID 177358783
2-benzylidene-N,N'-bis(2,4-dimethylphenyl)propanediamide
CID 7972340
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
(Z)-2-acetamido-N-(3-hydroxyphenyl)-3-phenylprop-2-enamide
CID 6537620
(E)-2-benzoyl-N,3-diphenylprop-2-enamide
CID 9448914
(E)-N-(3-bromophenyl)-2,3-diphenylprop-2-enamide
CID 19170307

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide?
The IUPAC name of 2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide (CID 78119677) is 2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide.
What is the SMILES notation for 2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide?
The canonical SMILES for 2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide is CC(=O)C(=Cc1ccccc1)C(=O)Nc1cccc(C)c1.
What is the InChIKey of 2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide?
The InChIKey is WICHKMSBMKZIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-13-7-6-10-16(11-13)19-18(21)17(14(2)20)12-15-8-4-3-5-9-15/h3-12H,1-2H3,(H,19,21).
What are the key properties of 2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide?
2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide has a molecular weight of 279.34 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide is sourced from PubChem (CID 78119677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).