(E)-3-(3-bromophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide

C21H23BrN2O2 — CID 7974173

IUPAC(E)-3-(3-bromophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
SMILESCc1cc(C)c(NC(=O)CN(C)C(=O)/C=C/c2cccc(Br)c2)c(C)c1
InChIInChI=1S/C21H23BrN2O2/c1-14-10-15(2)21(16(3)11-14)23-19(25)13-24(4)20(26)9-8-17-6-5-7-18(22)12-17/h5-12H,13H2,1-4H3,(H,23,25)/b9-8+
InChIKeyXOIOETKWUGJLLR-CMDGGOBGSA-N
MW415.33 g/mol
LogP4.48
Rot. Bonds5

About (E)-3-(3-bromophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide

(E)-3-(3-bromophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide (PubChem CID 7974173) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
PubChem CID7974173
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name(E)-3-(3-bromophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
SMILESCc1cc(C)c(NC(=O)CN(C)C(=O)/C=C/c2cccc(Br)c2)c(C)c1
InChIInChI=1S/C21H23BrN2O2/c1-14-10-15(2)21(16(3)11-14)23-19(25)13-24(4)20(26)9-8-17-6-5-7-18(22)12-17/h5-12H,13H2,1-4H3,(H,23,25)/b9-8+
InChIKeyXOIOETKWUGJLLR-CMDGGOBGSA-N
XLogP4.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.48
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

(E)-N-methyl-3-(4-methylphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 9219295
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 8752648
(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenylprop-2-enamide
CID 8500811
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663116
ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate
CID 55007873
(E)-N-(2-anilino-2-oxoethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 46425147
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 40605985
(E)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 26081075
methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate
CID 54978951
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylhexa-2,4-dienamide
CID 78784454
(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 55771191
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 8500714

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide (CID 7974173) is (E)-3-(3-bromophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide is Cc1cc(C)c(NC(=O)CN(C)C(=O)/C=C/c2cccc(Br)c2)c(C)c1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide?
The InChIKey is XOIOETKWUGJLLR-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c1-14-10-15(2)21(16(3)11-14)23-19(25)13-24(4)20(26)9-8-17-6-5-7-18(22)12-17/h5-12H,13H2,1-4H3,(H,23,25)/b9-8+.
What are the key properties of (E)-3-(3-bromophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide?
(E)-3-(3-bromophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide has a molecular weight of 415.33 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide is sourced from PubChem (CID 7974173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).