(E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide

C26H22BrN3O3 — CID 126059197

IUPAC(E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)COc2ccc(Br)cc2/C=C(\C#N)C(=O)Nc2ccccc2C)c1
InChIInChI=1S/C26H22BrN3O3/c1-17-6-5-8-22(12-17)29-25(31)16-33-24-11-10-21(27)14-19(24)13-20(15-28)26(32)30-23-9-4-3-7-18(23)2/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32)/b20-13+
InChIKeyALMQQEFSWCIYEQ-DEDYPNTBSA-N
MW504.38 g/mol
LogP5.63
Rot. Bonds7

About (E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide

(E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide (PubChem CID 126059197) has the molecular formula C26H22BrN3O3 and a molecular weight of 504.38 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
PubChem CID126059197
Molecular FormulaC26H22BrN3O3
Molecular Weight504.38 g/mol
Exact Mass503.08
IUPAC Name(E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)COc2ccc(Br)cc2/C=C(\C#N)C(=O)Nc2ccccc2C)c1
InChIInChI=1S/C26H22BrN3O3/c1-17-6-5-8-22(12-17)29-25(31)16-33-24-11-10-21(27)14-19(24)13-20(15-28)26(32)30-23-9-4-3-7-18(23)2/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32)/b20-13+
InChIKeyALMQQEFSWCIYEQ-DEDYPNTBSA-N
XLogP5.63
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126056810
(E)-3-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126261845
(E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126259125
(E)-3-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126385597
(E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126050327
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 124541092
(E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126050464
(E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126054754
(E)-2-cyano-N-(4-hydroxyphenyl)-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126048686
(E)-3-[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 6105972
(Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126262900
(E)-3-[3-chloro-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 126053676

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide (CID 126059197) is (E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide is Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=C(\C#N)C(=O)Nc2ccccc2C)c1.
What is the InChIKey of (E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is ALMQQEFSWCIYEQ-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H22BrN3O3/c1-17-6-5-8-22(12-17)29-25(31)16-33-24-11-10-21(27)14-19(24)13-20(15-28)26(32)30-23-9-4-3-7-18(23)2/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32)/b20-13+.
What are the key properties of (E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide?
(E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 504.38 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126059197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).