(E)-3-[4-(dimethylamino)anilino]-1-pyridin-4-ylprop-2-en-1-one

C16H17N3O — CID 23591163

IUPAC(E)-3-[4-(dimethylamino)anilino]-1-pyridin-4-ylprop-2-en-1-one
SMILESCN(C)c1ccc(N/C=C/C(=O)c2ccncc2)cc1
InChIInChI=1S/C16H17N3O/c1-19(2)15-5-3-14(4-6-15)18-12-9-16(20)13-7-10-17-11-8-13/h3-12,18H,1-2H3/b12-9+
InChIKeyAKRNNFUVHUTCDG-FMIVXFBMSA-N
MW267.33 g/mol
LogP2.96
Rot. Bonds5

About (E)-3-[4-(dimethylamino)anilino]-1-pyridin-4-ylprop-2-en-1-one

(E)-3-[4-(dimethylamino)anilino]-1-pyridin-4-ylprop-2-en-1-one (PubChem CID 23591163) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)anilino]-1-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)anilino]-1-pyridin-4-ylprop-2-en-1-one
PubChem CID23591163
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name(E)-3-[4-(dimethylamino)anilino]-1-pyridin-4-ylprop-2-en-1-one
SMILESCN(C)c1ccc(N/C=C/C(=O)c2ccncc2)cc1
InChIInChI=1S/C16H17N3O/c1-19(2)15-5-3-14(4-6-15)18-12-9-16(20)13-7-10-17-11-8-13/h3-12,18H,1-2H3/b12-9+
InChIKeyAKRNNFUVHUTCDG-FMIVXFBMSA-N
XLogP2.96
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 51045881
(Z)-3-[4-(dimethylamino)anilino]-1-thiophen-3-ylprop-2-en-1-one
CID 58582608
(E)-1-(3-bromophenyl)-3-[4-(dimethylamino)anilino]prop-2-en-1-one
CID 126063095
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 714531
1-pyridin-4-ylbut-2-en-1-one
CID 86070863
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyridine-4-carboxamide;hydrate
CID 21230438
(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5409095
(Z)-3-(dimethylamino)-1-pyridin-4-ylbut-2-en-1-one
CID 1480024
(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one
CID 164677849
N-[4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 19580690
(E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 139030212

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)anilino]-1-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)anilino]-1-pyridin-4-ylprop-2-en-1-one (CID 23591163) is (E)-3-[4-(dimethylamino)anilino]-1-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)anilino]-1-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)anilino]-1-pyridin-4-ylprop-2-en-1-one is CN(C)c1ccc(N/C=C/C(=O)c2ccncc2)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)anilino]-1-pyridin-4-ylprop-2-en-1-one?
The InChIKey is AKRNNFUVHUTCDG-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H17N3O/c1-19(2)15-5-3-14(4-6-15)18-12-9-16(20)13-7-10-17-11-8-13/h3-12,18H,1-2H3/b12-9+.
What are the key properties of (E)-3-[4-(dimethylamino)anilino]-1-pyridin-4-ylprop-2-en-1-one?
(E)-3-[4-(dimethylamino)anilino]-1-pyridin-4-ylprop-2-en-1-one has a molecular weight of 267.33 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)anilino]-1-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 23591163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).