(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide

C20H21BrN2O3 — CID 26712863

IUPAC(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C20H21BrN2O3/c1-3-26-17-8-4-15(5-9-17)6-11-19(24)22-13-20(25)23-18-10-7-16(21)12-14(18)2/h4-12H,3,13H2,1-2H3,(H,22,24)(H,23,25)/b11-6+
InChIKeyXQCDTQZDOXSGDM-IZZDOVSWSA-N
MW417.30 g/mol
LogP3.92
Rot. Bonds7

About (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide

(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 26712863) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide
PubChem CID26712863
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C20H21BrN2O3/c1-3-26-17-8-4-15(5-9-17)6-11-19(24)22-13-20(25)23-18-10-7-16(21)12-14(18)2/h4-12H,3,13H2,1-2H3,(H,22,24)(H,23,25)/b11-6+
InChIKeyXQCDTQZDOXSGDM-IZZDOVSWSA-N
XLogP3.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,4-diethoxyphenyl)prop-2-enamide
CID 26712804
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-N-methylprop-2-enamide
CID 26904753
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide
CID 26712822
N-(4-bromo-2-methylphenyl)-2-(4-ethoxyphenoxy)acetamide
CID 7613552
(E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 9440326
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
CID 38964102
(E)-N-(4-bromo-2-methylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9410498
N-(2-bromo-4-methylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 1186028
N-(4-bromo-2-methylphenyl)-3-(4-ethoxyanilino)propanamide
CID 109039955
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861391
(E)-N-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 805674
(E)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3-(4-propoxyphenyl)prop-2-enamide
CID 55774179

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide (CID 26712863) is (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1.
What is the InChIKey of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is XQCDTQZDOXSGDM-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-3-26-17-8-4-15(5-9-17)6-11-19(24)22-13-20(25)23-18-10-7-16(21)12-14(18)2/h4-12H,3,13H2,1-2H3,(H,22,24)(H,23,25)/b11-6+.
What are the key properties of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide?
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 417.30 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 26712863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).