(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide

C21H23BrN2O4 — CID 26678370

IUPAC(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)c1
InChIInChI=1S/C21H23BrN2O4/c1-14-11-16(22)6-8-18(14)23-20(25)13-24(2)21(26)10-5-15-12-17(27-3)7-9-19(15)28-4/h5-12H,13H2,1-4H3,(H,23,25)/b10-5+
InChIKeyAGLGMMAQSOEFNO-BJMVGYQFSA-N
MW447.33 g/mol
LogP3.89
Rot. Bonds7

About (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide

(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide (PubChem CID 26678370) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
PubChem CID26678370
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Name(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)c1
InChIInChI=1S/C21H23BrN2O4/c1-14-11-16(22)6-8-18(14)23-20(25)13-24(2)21(26)10-5-15-12-17(27-3)7-9-19(15)28-4/h5-12H,13H2,1-4H3,(H,23,25)/b10-5+
InChIKeyAGLGMMAQSOEFNO-BJMVGYQFSA-N
XLogP3.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide
CID 26678350
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-N-methylprop-2-enamide
CID 26904753
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 2531167
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 26656183
(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 17440544
(E)-N-[2-(diethylamino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 31369474
[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971556
N-(4-bromo-2-methylphenyl)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]-methylamino]acetamide
CID 31304940
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7958598
(E)-N-(2,5-dibromophenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 39166862
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(diethylamino)-2-methylphenyl]prop-2-enamide
CID 22776794
(E)-N-(4,5-dimethoxy-2-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7751129

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide (CID 26678370) is (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)c1.
What is the InChIKey of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide?
The InChIKey is AGLGMMAQSOEFNO-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-14-11-16(22)6-8-18(14)23-20(25)13-24(2)21(26)10-5-15-12-17(27-3)7-9-19(15)28-4/h5-12H,13H2,1-4H3,(H,23,25)/b10-5+.
What are the key properties of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide?
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide has a molecular weight of 447.33 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 26678370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).