(E)-N-benzyl-4-(2,5-dimethylphenyl)-4-oxobut-2-enamide

C19H19NO2 — CID 71654022

IUPAC(E)-N-benzyl-4-(2,5-dimethylphenyl)-4-oxobut-2-enamide
SMILESCc1ccc(C)c(C(=O)/C=C/C(=O)NCc2ccccc2)c1
InChIInChI=1S/C19H19NO2/c1-14-8-9-15(2)17(12-14)18(21)10-11-19(22)20-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,20,22)/b11-10+
InChIKeyQJUPFVWFQLEQML-ZHACJKMWSA-N
MW293.37 g/mol
LogP3.36
Rot. Bonds5

About (E)-N-benzyl-4-(2,5-dimethylphenyl)-4-oxobut-2-enamide

(E)-N-benzyl-4-(2,5-dimethylphenyl)-4-oxobut-2-enamide (PubChem CID 71654022) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (E)-N-benzyl-4-(2,5-dimethylphenyl)-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-4-(2,5-dimethylphenyl)-4-oxobut-2-enamide
PubChem CID71654022
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name(E)-N-benzyl-4-(2,5-dimethylphenyl)-4-oxobut-2-enamide
SMILESCc1ccc(C)c(C(=O)/C=C/C(=O)NCc2ccccc2)c1
InChIInChI=1S/C19H19NO2/c1-14-8-9-15(2)17(12-14)18(21)10-11-19(22)20-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,20,22)/b11-10+
InChIKeyQJUPFVWFQLEQML-ZHACJKMWSA-N
XLogP3.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-4-oxopent-2-enamide
CID 131237691
[2-(benzylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519930
(E)-N-benzyl-3-(6-methyl-1-benzofuran-2-yl)prop-2-enamide
CID 51370904
(2Z,4Z)-N,N'-dibenzylhexa-2,4-dienediamide
CID 102438932
methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate
CID 82550916
2,5-dimethyl-N-(3-phenylpropyl)benzamide
CID 2202785
1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
CID 18230613
(2E,4E)-N-benzylhexa-2,4-dienamide
CID 15743128
3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
CID 57362091
N-benzylacetamide;toluene
CID 175498463
N-benzyl-2-iodo-4-methylbenzamide
CID 100523072
N,2,5-trimethyl-N-(2-phenylethyl)benzamide
CID 175917988

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-4-(2,5-dimethylphenyl)-4-oxobut-2-enamide?
The IUPAC name of (E)-N-benzyl-4-(2,5-dimethylphenyl)-4-oxobut-2-enamide (CID 71654022) is (E)-N-benzyl-4-(2,5-dimethylphenyl)-4-oxobut-2-enamide.
What is the SMILES notation for (E)-N-benzyl-4-(2,5-dimethylphenyl)-4-oxobut-2-enamide?
The canonical SMILES for (E)-N-benzyl-4-(2,5-dimethylphenyl)-4-oxobut-2-enamide is Cc1ccc(C)c(C(=O)/C=C/C(=O)NCc2ccccc2)c1.
What is the InChIKey of (E)-N-benzyl-4-(2,5-dimethylphenyl)-4-oxobut-2-enamide?
The InChIKey is QJUPFVWFQLEQML-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H19NO2/c1-14-8-9-15(2)17(12-14)18(21)10-11-19(22)20-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,20,22)/b11-10+.
What are the key properties of (E)-N-benzyl-4-(2,5-dimethylphenyl)-4-oxobut-2-enamide?
(E)-N-benzyl-4-(2,5-dimethylphenyl)-4-oxobut-2-enamide has a molecular weight of 293.37 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-4-(2,5-dimethylphenyl)-4-oxobut-2-enamide is sourced from PubChem (CID 71654022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).