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

C21H23BrN2O3 — CID 26904753

IUPAC(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-N-methylprop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C21H23BrN2O3/c1-4-27-18-9-5-16(6-10-18)7-12-21(26)24(3)14-20(25)23-19-11-8-17(22)13-15(19)2/h5-13H,4,14H2,1-3H3,(H,23,25)/b12-7+
InChIKeyNZRYYPONHBSTDM-KPKJPENVSA-N
MW431.33 g/mol
LogP4.27
Rot. Bonds7

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

(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-N-methylprop-2-enamide (PubChem CID 26904753) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-N-methylprop-2-enamide
PubChem CID26904753
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Name(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-N-methylprop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C21H23BrN2O3/c1-4-27-18-9-5-16(6-10-18)7-12-21(26)24(3)14-20(25)23-19-11-8-17(22)13-15(19)2/h5-13H,4,14H2,1-3H3,(H,23,25)/b12-7+
InChIKeyNZRYYPONHBSTDM-KPKJPENVSA-N
XLogP4.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.27
H-Bond Donors ≤ 51
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-(4-ethoxyphenyl)prop-2-enamide
CID 26712863
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 26678370
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide
CID 26678350
N-(4-bromo-2-methylphenyl)-2-(4-ethoxyphenoxy)acetamide
CID 7613552
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid
CID 43092174
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 26712804
(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 55771191
4-(4-acetylphenoxy)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylbutanamide
CID 26904768
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-ethoxy-N-methyl-4-propoxybenzamide
CID 27761573
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
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide
CID 27761676

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-N-methylprop-2-enamide (CID 26904753) is (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-N-methylprop-2-enamide is CCOc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)cc1.
What is the InChIKey of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-N-methylprop-2-enamide?
The InChIKey is NZRYYPONHBSTDM-KPKJPENVSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-4-27-18-9-5-16(6-10-18)7-12-21(26)24(3)14-20(25)23-19-11-8-17(22)13-15(19)2/h5-13H,4,14H2,1-3H3,(H,23,25)/b12-7+.
What are the key properties of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-N-methylprop-2-enamide?
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-N-methylprop-2-enamide has a molecular weight of 431.33 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 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)-N-methylprop-2-enamide is sourced from PubChem (CID 26904753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).