(Z)-3-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide

C27H24BrN3O3 — CID 126227436

IUPAC(Z)-3-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=C(/C#N)C(=O)N[C@H](C)c3ccccc3)cc2Br)cc1
InChIInChI=1S/C27H24BrN3O3/c1-18-8-11-23(12-9-18)31-26(32)17-34-25-13-10-20(15-24(25)28)14-22(16-29)27(33)30-19(2)21-6-4-3-5-7-21/h3-15,19H,17H2,1-2H3,(H,30,33)(H,31,32)/b22-14-/t19-/m1/s1
InChIKeyNDZCIRGEQCKJER-HBEGMLAUSA-N
MW518.41 g/mol
LogP5.56
Rot. Bonds8

About (Z)-3-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide

(Z)-3-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 126227436) has the molecular formula C27H24BrN3O3 and a molecular weight of 518.41 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
PubChem CID126227436
Molecular FormulaC27H24BrN3O3
Molecular Weight518.41 g/mol
Exact Mass517.10
IUPAC Name(Z)-3-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=C(/C#N)C(=O)N[C@H](C)c3ccccc3)cc2Br)cc1
InChIInChI=1S/C27H24BrN3O3/c1-18-8-11-23(12-9-18)31-26(32)17-34-25-13-10-20(15-24(25)28)14-22(16-29)27(33)30-19(2)21-6-4-3-5-7-21/h3-15,19H,17H2,1-2H3,(H,30,33)(H,31,32)/b22-14-/t19-/m1/s1
InChIKeyNDZCIRGEQCKJER-HBEGMLAUSA-N
XLogP5.56
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.41
LogP ≤ 55.56
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

(Z)-2-cyano-3-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126226943
(Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126241639
ethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate
CID 3148485
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126238501
(E)-3-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126225560
(Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248272
(Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126248273
(Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126384495
(E)-3-[3-bromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126274075
(E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126273197
(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126051604
(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126049426

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 126227436) is (Z)-3-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is Cc1ccc(NC(=O)COc2ccc(/C=C(/C#N)C(=O)N[C@H](C)c3ccccc3)cc2Br)cc1.
What is the InChIKey of (Z)-3-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
The InChIKey is NDZCIRGEQCKJER-HBEGMLAUSA-N. The full InChI is InChI=1S/C27H24BrN3O3/c1-18-8-11-23(12-9-18)31-26(32)17-34-25-13-10-20(15-24(25)28)14-22(16-29)27(33)30-19(2)21-6-4-3-5-7-21/h3-15,19H,17H2,1-2H3,(H,30,33)(H,31,32)/b22-14-/t19-/m1/s1.
What are the key properties of (Z)-3-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
(Z)-3-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 518.41 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126227436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).