(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide

C21H22BrClN2O4 — CID 26712822

IUPAC(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1OC
InChIInChI=1S/C21H22BrClN2O4/c1-4-29-21-16(23)10-14(11-18(21)28-3)5-8-19(26)24-12-20(27)25-17-7-6-15(22)9-13(17)2/h5-11H,4,12H2,1-3H3,(H,24,26)(H,25,27)/b8-5+
InChIKeyPPRPRPWTOBIIJD-VMPITWQZSA-N
MW481.77 g/mol
LogP4.59
Rot. Bonds8

About (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide

(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide (PubChem CID 26712822) has the molecular formula C21H22BrClN2O4 and a molecular weight of 481.77 g/mol. Its IUPAC name is (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide
PubChem CID26712822
Molecular FormulaC21H22BrClN2O4
Molecular Weight481.77 g/mol
Exact Mass480.05
IUPAC Name(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1OC
InChIInChI=1S/C21H22BrClN2O4/c1-4-29-21-16(23)10-14(11-18(21)28-3)5-8-19(26)24-12-20(27)25-17-7-6-15(22)9-13(17)2/h5-11H,4,12H2,1-3H3,(H,24,26)(H,25,27)/b8-5+
InChIKeyPPRPRPWTOBIIJD-VMPITWQZSA-N
XLogP4.59
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.77
LogP ≤ 54.59
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-(3,4-diethoxyphenyl)prop-2-enamide
CID 26712804
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 26712863
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 9314064
(E)-N-(4-bromo-2-methylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9410498
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 9342357
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[5-(hydroxymethyl)-2,4-dimethylphenyl]prop-2-enamide
CID 91941768
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76860857
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 8714301
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 26713690
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9224667
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 17495512
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 26208549

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide (CID 26712822) is (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide is CCOc1c(Cl)cc(/C=C/C(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1OC.
What is the InChIKey of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide?
The InChIKey is PPRPRPWTOBIIJD-VMPITWQZSA-N. The full InChI is InChI=1S/C21H22BrClN2O4/c1-4-29-21-16(23)10-14(11-18(21)28-3)5-8-19(26)24-12-20(27)25-17-7-6-15(22)9-13(17)2/h5-11H,4,12H2,1-3H3,(H,24,26)(H,25,27)/b8-5+.
What are the key properties of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide?
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide has a molecular weight of 481.77 g/mol, XLogP of 4.59, 8 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-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 26712822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).