(E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one

C19H22N2O — CID 51045881

IUPAC(E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/Nc2ccc(N(C)C)cc2)cc1C
InChIInChI=1S/C19H22N2O/c1-14-5-6-16(13-15(14)2)19(22)11-12-20-17-7-9-18(10-8-17)21(3)4/h5-13,20H,1-4H3/b12-11+
InChIKeyHFIOTJFCKMOHEQ-VAWYXSNFSA-N
MW294.40 g/mol
LogP4.18
Rot. Bonds5

About (E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one

(E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one (PubChem CID 51045881) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one
PubChem CID51045881
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/Nc2ccc(N(C)C)cc2)cc1C
InChIInChI=1S/C19H22N2O/c1-14-5-6-16(13-15(14)2)19(22)11-12-20-17-7-9-18(10-8-17)21(3)4/h5-13,20H,1-4H3/b12-11+
InChIKeyHFIOTJFCKMOHEQ-VAWYXSNFSA-N
XLogP4.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3-bromophenyl)-3-[4-(dimethylamino)anilino]prop-2-en-1-one
CID 126063095
(E)-3-[4-(dimethylamino)anilino]-1-pyridin-4-ylprop-2-en-1-one
CID 23591163
(E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 51045927
(Z)-3-[4-(dimethylamino)anilino]-1-thiophen-3-ylprop-2-en-1-one
CID 58582608
N-[4-[[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]amino]phenyl]furan-2-carboxamide
CID 51045899
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(Z)-3-(dimethylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 19616589
(E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 51045941
1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)urea
CID 5096263
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one
CID 51045642
(E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 51045921
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one (CID 51045881) is (E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/Nc2ccc(N(C)C)cc2)cc1C.
What is the InChIKey of (E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one?
The InChIKey is HFIOTJFCKMOHEQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H22N2O/c1-14-5-6-16(13-15(14)2)19(22)11-12-20-17-7-9-18(10-8-17)21(3)4/h5-13,20H,1-4H3/b12-11+.
What are the key properties of (E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one?
(E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one has a molecular weight of 294.40 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 51045881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).