(E)-3-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one

C20H23NO — CID 46858478

IUPAC(E)-3-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCc1cccc(N/C=C/C(=O)c2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C20H23NO/c1-14(2)17-8-10-18(11-9-17)20(22)12-13-21-19-7-5-6-15(3)16(19)4/h5-14,21H,1-4H3/b13-12+
InChIKeyGRIDCLLDEQUMMM-OUKQBFOZSA-N
MW293.41 g/mol
LogP5.24
Rot. Bonds5

About (E)-3-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one

(E)-3-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 46858478) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is (E)-3-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID46858478
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name(E)-3-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCc1cccc(N/C=C/C(=O)c2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C20H23NO/c1-14(2)17-8-10-18(11-9-17)20(22)12-13-21-19-7-5-6-15(3)16(19)4/h5-14,21H,1-4H3/b13-12+
InChIKeyGRIDCLLDEQUMMM-OUKQBFOZSA-N
XLogP5.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.41
LogP ≤ 55.24
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-(2,3-dimethylanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 19581250
1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 799106
(E)-3-(2,3-dimethylanilino)-1-(furan-2-yl)prop-2-en-1-one
CID 126185496
(E)-1-(4-chlorophenyl)-3-(2-propan-2-ylanilino)prop-2-en-1-one
CID 2253002
(E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51042955
(E)-3-(2-methylphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557241
(E)-3-(3,5-difluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858508
(E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
CID 46858523
(E)-3-(4-methylsulfanylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858548
(E)-1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 46858524
(E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858517
(E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 51045660

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 46858478) is (E)-3-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is Cc1cccc(N/C=C/C(=O)c2ccc(C(C)C)cc2)c1C.
What is the InChIKey of (E)-3-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is GRIDCLLDEQUMMM-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H23NO/c1-14(2)17-8-10-18(11-9-17)20(22)12-13-21-19-7-5-6-15(3)16(19)4/h5-14,21H,1-4H3/b13-12+.
What are the key properties of (E)-3-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
(E)-3-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 293.41 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 46858478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).