[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

C16H20N2O3 — CID 2618235

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C16H20N2O3/c1-4-5-6-7-16(20)21-12-15(19)17-13-8-10-14(11-9-13)18(2)3/h4-11H,12H2,1-3H3,(H,17,19)/b5-4+,7-6+
InChIKeyCYQOOLXJEJMMGT-YTXTXJHMSA-N
MW288.35 g/mol
LogP2.37
Rot. Bonds6

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 2618235) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID2618235
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C16H20N2O3/c1-4-5-6-7-16(20)21-12-15(19)17-13-8-10-14(11-9-13)18(2)3/h4-11H,12H2,1-3H3,(H,17,19)/b5-4+,7-6+
InChIKeyCYQOOLXJEJMMGT-YTXTXJHMSA-N
XLogP2.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.37
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 7779268
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3691981
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7884450
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7835237
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567847
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618300
[2-(2,6-diethylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618327
[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981216
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-but-2-enoate
CID 9081034
[2-[4-(dimethylamino)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 3621562
[2-oxo-2-(4-sulfamoylanilino)ethyl] but-2-enoate
CID 3457190
N-[4-(dimethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605077

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (CID 2618235) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is CYQOOLXJEJMMGT-YTXTXJHMSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-5-6-7-16(20)21-12-15(19)17-13-8-10-14(11-9-13)18(2)3/h4-11H,12H2,1-3H3,(H,17,19)/b5-4+,7-6+.
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 288.35 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 2618235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).