(Z)-3-[2-[2-(2,6-dimethylphenyl)ethyl]anilino]-1-phenylbut-2-en-1-one

C26H27NO — CID 71027276

IUPAC(Z)-3-[2-[2-(2,6-dimethylphenyl)ethyl]anilino]-1-phenylbut-2-en-1-one
SMILESC/C(=C/C(=O)c1ccccc1)Nc1ccccc1CCc1c(C)cccc1C
InChIInChI=1S/C26H27NO/c1-19-10-9-11-20(2)24(19)17-16-22-12-7-8-15-25(22)27-21(3)18-26(28)23-13-5-4-6-14-23/h4-15,18,27H,16-17H2,1-3H3/b21-18-
InChIKeyBBYHWQPFUITZNR-UZYVYHOESA-N
MW369.51 g/mol
LogP6.29
Rot. Bonds7

About (Z)-3-[2-[2-(2,6-dimethylphenyl)ethyl]anilino]-1-phenylbut-2-en-1-one

(Z)-3-[2-[2-(2,6-dimethylphenyl)ethyl]anilino]-1-phenylbut-2-en-1-one (PubChem CID 71027276) has the molecular formula C26H27NO and a molecular weight of 369.51 g/mol. Its IUPAC name is (Z)-3-[2-[2-(2,6-dimethylphenyl)ethyl]anilino]-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[2-[2-(2,6-dimethylphenyl)ethyl]anilino]-1-phenylbut-2-en-1-one
PubChem CID71027276
Molecular FormulaC26H27NO
Molecular Weight369.51 g/mol
Exact Mass369.21
IUPAC Name(Z)-3-[2-[2-(2,6-dimethylphenyl)ethyl]anilino]-1-phenylbut-2-en-1-one
SMILESC/C(=C/C(=O)c1ccccc1)Nc1ccccc1CCc1c(C)cccc1C
InChIInChI=1S/C26H27NO/c1-19-10-9-11-20(2)24(19)17-16-22-12-7-8-15-25(22)27-21(3)18-26(28)23-13-5-4-6-14-23/h4-15,18,27H,16-17H2,1-3H3/b21-18-
InChIKeyBBYHWQPFUITZNR-UZYVYHOESA-N
XLogP6.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-3-[2-[2-(2,6-dimethylphenyl)ethyl]anilino]-1-phenylbut-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

(Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one
CID 177395416
1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one
CID 798918
3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 5244716
ethane;(Z)-1-phenyl-3-(2-phenylselanylanilino)but-2-en-1-one;(Z)-4-(2-phenylselanylanilino)pent-3-en-2-one
CID 143582101
(E)-3-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]-1-phenylbut-2-en-1-one
CID 102389426
3-(2-ethyl-6-methylanilino)-1-pyridin-3-ylbut-2-en-1-one
CID 23852380
(E)-3-(2,3-dichloroanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346819
N-[2-(hydroxymethyl)-3-methylphenyl]acetamide
CID 14368464
N-[2-[[3-(4-chlorophenyl)-3-oxo-1-phenylprop-1-enyl]amino]phenyl]acetamide
CID 175155233
3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one
CID 867749
(E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one
CID 39428563
(Z)-3-[(3-hydroxy-2-pyridinyl)amino]-1-phenylbut-2-en-1-one
CID 56970838

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[2-(2,6-dimethylphenyl)ethyl]anilino]-1-phenylbut-2-en-1-one?
The IUPAC name of (Z)-3-[2-[2-(2,6-dimethylphenyl)ethyl]anilino]-1-phenylbut-2-en-1-one (CID 71027276) is (Z)-3-[2-[2-(2,6-dimethylphenyl)ethyl]anilino]-1-phenylbut-2-en-1-one.
What is the SMILES notation for (Z)-3-[2-[2-(2,6-dimethylphenyl)ethyl]anilino]-1-phenylbut-2-en-1-one?
The canonical SMILES for (Z)-3-[2-[2-(2,6-dimethylphenyl)ethyl]anilino]-1-phenylbut-2-en-1-one is C/C(=C/C(=O)c1ccccc1)Nc1ccccc1CCc1c(C)cccc1C.
What is the InChIKey of (Z)-3-[2-[2-(2,6-dimethylphenyl)ethyl]anilino]-1-phenylbut-2-en-1-one?
The InChIKey is BBYHWQPFUITZNR-UZYVYHOESA-N. The full InChI is InChI=1S/C26H27NO/c1-19-10-9-11-20(2)24(19)17-16-22-12-7-8-15-25(22)27-21(3)18-26(28)23-13-5-4-6-14-23/h4-15,18,27H,16-17H2,1-3H3/b21-18-.
What are the key properties of (Z)-3-[2-[2-(2,6-dimethylphenyl)ethyl]anilino]-1-phenylbut-2-en-1-one?
(Z)-3-[2-[2-(2,6-dimethylphenyl)ethyl]anilino]-1-phenylbut-2-en-1-one has a molecular weight of 369.51 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[2-(2,6-dimethylphenyl)ethyl]anilino]-1-phenylbut-2-en-1-one is sourced from PubChem (CID 71027276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).