(E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one

C18H19NO — CID 39346765

IUPAC(E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(C)cc1)Nc1cccc(C)c1
InChIInChI=1S/C18H19NO/c1-13-7-9-16(10-8-13)18(20)12-15(3)19-17-6-4-5-14(2)11-17/h4-12,19H,1-3H3/b15-12+
InChIKeyCPLIGRSSSMKLMJ-NTCAYCPXSA-N
MW265.36 g/mol
LogP4.50
Rot. Bonds4

About (E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one

(E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one (PubChem CID 39346765) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is (E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
PubChem CID39346765
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name(E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(C)cc1)Nc1cccc(C)c1
InChIInChI=1S/C18H19NO/c1-13-7-9-16(10-8-13)18(20)12-15(3)19-17-6-4-5-14(2)11-17/h4-12,19H,1-3H3/b15-12+
InChIKeyCPLIGRSSSMKLMJ-NTCAYCPXSA-N
XLogP4.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3-bromoanilino)-1-(4-bromophenyl)but-2-en-1-one
CID 39346840
methyl (Z)-3-(3-methylanilino)but-2-enoate
CID 129322620
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)but-2-en-1-one
CID 23879735
N-(3-methylphenyl)acetamide
CID 10843
(E)-3-(2,3-dichloroanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346819
ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate
CID 39346920
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
(E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346824
4-hydroxy-1-methyl-3-[3-(3-methylanilino)but-2-enoyl]quinolin-2-one
CID 54683787
(Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
CID 13238136
3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 5244716
(E)-3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 6311790

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one?
The IUPAC name of (E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one (CID 39346765) is (E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one?
The canonical SMILES for (E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one is C/C(=C\C(=O)c1ccc(C)cc1)Nc1cccc(C)c1.
What is the InChIKey of (E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one?
The InChIKey is CPLIGRSSSMKLMJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H19NO/c1-13-7-9-16(10-8-13)18(20)12-15(3)19-17-6-4-5-14(2)11-17/h4-12,19H,1-3H3/b15-12+.
What are the key properties of (E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one?
(E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one has a molecular weight of 265.36 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one is sourced from PubChem (CID 39346765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).