(Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one

C18H19NO — CID 177395416

IUPAC(Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one
SMILESC/C(=C/C(=O)c1ccccc1)Nc1c(C)cccc1C
InChIInChI=1S/C18H19NO/c1-13-8-7-9-14(2)18(13)19-15(3)12-17(20)16-10-5-4-6-11-16/h4-12,19H,1-3H3/b15-12-
InChIKeyWEWPLKMYCLTBKM-QINSGFPZSA-N
MW265.36 g/mol
LogP4.50
Rot. Bonds4

About (Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one

(Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one (PubChem CID 177395416) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is (Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one
PubChem CID177395416
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name(Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one
SMILESC/C(=C/C(=O)c1ccccc1)Nc1c(C)cccc1C
InChIInChI=1S/C18H19NO/c1-13-8-7-9-14(2)18(13)19-15(3)12-17(20)16-10-5-4-6-11-16/h4-12,19H,1-3H3/b15-12-
InChIKeyWEWPLKMYCLTBKM-QINSGFPZSA-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'}

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Related Compounds

(Z)-3-[2-[2-(2,6-dimethylphenyl)ethyl]anilino]-1-phenylbut-2-en-1-one
CID 71027276
(E)-3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 6311790
3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 5244716
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
3-(2-ethyl-6-methylanilino)-1-pyridin-3-ylbut-2-en-1-one
CID 23852380
(Z)-N-(2,6-dimethylphenyl)-3-hydroxybut-2-enamide
CID 139239578
1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one
CID 798918
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
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
N,N'-bis(2,6-dimethylphenyl)oxamide
CID 3764178

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one?
The IUPAC name of (Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one (CID 177395416) is (Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one.
What is the SMILES notation for (Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one?
The canonical SMILES for (Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one is C/C(=C/C(=O)c1ccccc1)Nc1c(C)cccc1C.
What is the InChIKey of (Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one?
The InChIKey is WEWPLKMYCLTBKM-QINSGFPZSA-N. The full InChI is InChI=1S/C18H19NO/c1-13-8-7-9-14(2)18(13)19-15(3)12-17(20)16-10-5-4-6-11-16/h4-12,19H,1-3H3/b15-12-.
What are the key properties of (Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one?
(Z)-3-(2,6-dimethylanilino)-1-phenylbut-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 (Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one is sourced from PubChem (CID 177395416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).