(E)-3-benzyl-4-(4-methylanilino)but-3-en-2-one

C18H19NO — CID 6177150

IUPAC(E)-3-benzyl-4-(4-methylanilino)but-3-en-2-one
SMILESCC(=O)/C(=C/Nc1ccc(C)cc1)Cc1ccccc1
InChIInChI=1S/C18H19NO/c1-14-8-10-18(11-9-14)19-13-17(15(2)20)12-16-6-4-3-5-7-16/h3-11,13,19H,12H2,1-2H3/b17-13+
InChIKeyCQVUEPQLBYMIKX-GHRIWEEISA-N
MW265.36 g/mol
LogP4.12
Rot. Bonds5

About (E)-3-benzyl-4-(4-methylanilino)but-3-en-2-one

(E)-3-benzyl-4-(4-methylanilino)but-3-en-2-one (PubChem CID 6177150) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is (E)-3-benzyl-4-(4-methylanilino)but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-benzyl-4-(4-methylanilino)but-3-en-2-one
PubChem CID6177150
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name(E)-3-benzyl-4-(4-methylanilino)but-3-en-2-one
SMILESCC(=O)/C(=C/Nc1ccc(C)cc1)Cc1ccccc1
InChIInChI=1S/C18H19NO/c1-14-8-10-18(11-9-14)19-13-17(15(2)20)12-16-6-4-3-5-7-16/h3-11,13,19H,12H2,1-2H3/b17-13+
InChIKeyCQVUEPQLBYMIKX-GHRIWEEISA-N
XLogP4.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 54.12
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)-3-benzylpent-3-en-2-one
CID 10821122
bis((Z)-2-benzyl-3-oxobut-1-en-1-olate);nickel(2+)
CID 2750417
N-[(Z)-1-amino-3-(4-methylanilino)prop-2-enylidene]-2-phenylacetamide
CID 142372374
1-(4-methylphenyl)propan-2-one;toluene
CID 23164694
3-(4-methylanilino)-1,4-diphenylbut-2-en-1-one
CID 4311429
(3Z)-N-(4-methylphenyl)-3-[(2-phenylacetyl)hydrazinylidene]butanamide
CID 6386610
(E)-1-anilino-2-methylpent-1-en-3-one
CID 102121591
ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate
CID 15851794
benzene;1-phenylpropan-2-one
CID 21430852
N-benzyl-N'-(4-methylphenyl)decanediamide
CID 173311347
methyl 2-(anilinomethylidene)butanoate
CID 174882516
N-(4-methylphenyl)-3-phenylpropanamide
CID 778861

Frequently Asked Questions

What is the IUPAC name of (E)-3-benzyl-4-(4-methylanilino)but-3-en-2-one?
The IUPAC name of (E)-3-benzyl-4-(4-methylanilino)but-3-en-2-one (CID 6177150) is (E)-3-benzyl-4-(4-methylanilino)but-3-en-2-one.
What is the SMILES notation for (E)-3-benzyl-4-(4-methylanilino)but-3-en-2-one?
The canonical SMILES for (E)-3-benzyl-4-(4-methylanilino)but-3-en-2-one is CC(=O)/C(=C/Nc1ccc(C)cc1)Cc1ccccc1.
What is the InChIKey of (E)-3-benzyl-4-(4-methylanilino)but-3-en-2-one?
The InChIKey is CQVUEPQLBYMIKX-GHRIWEEISA-N. The full InChI is InChI=1S/C18H19NO/c1-14-8-10-18(11-9-14)19-13-17(15(2)20)12-16-6-4-3-5-7-16/h3-11,13,19H,12H2,1-2H3/b17-13+.
What are the key properties of (E)-3-benzyl-4-(4-methylanilino)but-3-en-2-one?
(E)-3-benzyl-4-(4-methylanilino)but-3-en-2-one has a molecular weight of 265.36 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-benzyl-4-(4-methylanilino)but-3-en-2-one is sourced from PubChem (CID 6177150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).