(E)-3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide

C13H14Cl2N2O2 — CID 9480917

IUPAC(E)-3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide
SMILESCN(C)C(=O)CNC(=O)/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C13H14Cl2N2O2/c1-17(2)13(19)8-16-12(18)7-6-9-10(14)4-3-5-11(9)15/h3-7H,8H2,1-2H3,(H,16,18)/b7-6+
InChIKeyQECNGLBWAIPLKL-VOTSOKGWSA-N
MW301.17 g/mol
LogP2.21
Rot. Bonds4

About (E)-3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide

(E)-3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide (PubChem CID 9480917) has the molecular formula C13H14Cl2N2O2 and a molecular weight of 301.17 g/mol. Its IUPAC name is (E)-3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide
PubChem CID9480917
Molecular FormulaC13H14Cl2N2O2
Molecular Weight301.17 g/mol
Exact Mass300.04
IUPAC Name(E)-3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide
SMILESCN(C)C(=O)CNC(=O)/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C13H14Cl2N2O2/c1-17(2)13(19)8-16-12(18)7-6-9-10(14)4-3-5-11(9)15/h3-7H,8H2,1-2H3,(H,16,18)/b7-6+
InChIKeyQECNGLBWAIPLKL-VOTSOKGWSA-N
XLogP2.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 52.21
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

ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate
CID 2931083
3-(2,6-dichlorophenyl)-N-propylprop-2-enamide
CID 2930612
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 43388952
3-(2,6-dichlorophenyl)-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
CID 77056235
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418447
(E)-3-(2,6-dichlorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103772867
3-[3-(2,6-dichlorophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77113957
(E)-3-(2,6-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 732568
(E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 106252387
2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid
CID 77061324
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9480508
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide
CID 9480802

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide (CID 9480917) is (E)-3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide is CN(C)C(=O)CNC(=O)/C=C/c1c(Cl)cccc1Cl.
What is the InChIKey of (E)-3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide?
The InChIKey is QECNGLBWAIPLKL-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14Cl2N2O2/c1-17(2)13(19)8-16-12(18)7-6-9-10(14)4-3-5-11(9)15/h3-7H,8H2,1-2H3,(H,16,18)/b7-6+.
What are the key properties of (E)-3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide?
(E)-3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide has a molecular weight of 301.17 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 9480917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).