(E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide

C18H16BrClN2O2 — CID 9417172

IUPAC(E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)C(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C18H16BrClN2O2/c1-22(12-17(23)21-16-9-7-15(20)8-10-16)18(24)11-4-13-2-5-14(19)6-3-13/h2-11H,12H2,1H3,(H,21,23)/b11-4+
InChIKeyICZZCDBKOGOWSI-NYYWCZLTSA-N
MW407.70 g/mol
LogP4.21
Rot. Bonds5

About (E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide

(E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 9417172) has the molecular formula C18H16BrClN2O2 and a molecular weight of 407.70 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID9417172
Molecular FormulaC18H16BrClN2O2
Molecular Weight407.70 g/mol
Exact Mass406.01
IUPAC Name(E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)C(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C18H16BrClN2O2/c1-22(12-17(23)21-16-9-7-15(20)8-10-16)18(24)11-4-13-2-5-14(19)6-3-13/h2-11H,12H2,1H3,(H,21,23)/b11-4+
InChIKeyICZZCDBKOGOWSI-NYYWCZLTSA-N
XLogP4.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.70
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 7936691
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide
CID 9417262
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 2127655
(E)-3-(3,4-dichlorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9494338
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 9417145
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 6218106
(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 17440544
(E)-3-(4-chlorophenyl)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylprop-2-enamide
CID 51307815
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9426951
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 4187834
5-bromo-N-[2-(4-chloroanilino)-2-oxoethyl]-2-hydroxy-N-methylbenzamide
CID 17431566
(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30253911

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide (CID 9417172) is (E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide is CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)/C=C/c1ccc(Br)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is ICZZCDBKOGOWSI-NYYWCZLTSA-N. The full InChI is InChI=1S/C18H16BrClN2O2/c1-22(12-17(23)21-16-9-7-15(20)8-10-16)18(24)11-4-13-2-5-14(19)6-3-13/h2-11H,12H2,1H3,(H,21,23)/b11-4+.
What are the key properties of (E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide?
(E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 407.70 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 9417172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).