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

C22H25BrN2O4 — CID 26712804

IUPAC(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1OCC
InChIInChI=1S/C22H25BrN2O4/c1-4-28-19-10-6-16(13-20(19)29-5-2)7-11-21(26)24-14-22(27)25-18-9-8-17(23)12-15(18)3/h6-13H,4-5,14H2,1-3H3,(H,24,26)(H,25,27)/b11-7+
InChIKeyGTCKGNDOVDPOQH-YRNVUSSQSA-N
MW461.36 g/mol
LogP4.32
Rot. Bonds9

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

(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide (PubChem CID 26712804) has the molecular formula C22H25BrN2O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide
PubChem CID26712804
Molecular FormulaC22H25BrN2O4
Molecular Weight461.36 g/mol
Exact Mass460.10
IUPAC Name(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1OCC
InChIInChI=1S/C22H25BrN2O4/c1-4-28-19-10-6-16(13-20(19)29-5-2)7-11-21(26)24-14-22(27)25-18-9-8-17(23)12-15(18)3/h6-13H,4-5,14H2,1-3H3,(H,24,26)(H,25,27)/b11-7+
InChIKeyGTCKGNDOVDPOQH-YRNVUSSQSA-N
XLogP4.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.32
H-Bond Donors ≤ 52
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-(4-ethoxyphenyl)prop-2-enamide
CID 26712863
(E)-N-(4-bromo-2-methylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9410498
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide
CID 26712822
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 51222198
3-(3-ethoxy-4-propoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 85461530
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-ethoxy-4-propoxybenzamide
CID 26071019
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)butanamide
CID 26071027
methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate
CID 35249748
3-(3,4-diethoxyphenyl)-N-propylprop-2-enamide
CID 102603082
(E)-N-(4-chloro-2-methylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 8780190
(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-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
CID 38964102

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide (CID 26712804) is (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1OCC.
What is the InChIKey of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide?
The InChIKey is GTCKGNDOVDPOQH-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H25BrN2O4/c1-4-28-19-10-6-16(13-20(19)29-5-2)7-11-21(26)24-14-22(27)25-18-9-8-17(23)12-15(18)3/h6-13H,4-5,14H2,1-3H3,(H,24,26)(H,25,27)/b11-7+.
What are the key properties of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide?
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide has a molecular weight of 461.36 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 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-(3,4-diethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 26712804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).