(E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(3-chloro-4-methylphenyl)-N-methylprop-2-enamide

C19H18BrClN2O2 — CID 26622546

IUPAC(E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(3-chloro-4-methylphenyl)-N-methylprop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccccc2Br)cc1Cl
InChIInChI=1S/C19H18BrClN2O2/c1-13-7-8-14(11-16(13)21)9-10-19(25)23(2)12-18(24)22-17-6-4-3-5-15(17)20/h3-11H,12H2,1-2H3,(H,22,24)/b10-9+
InChIKeyDOGCBCJZTDEZFM-MDZDMXLPSA-N
MW421.72 g/mol
LogP4.52
Rot. Bonds5

About (E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(3-chloro-4-methylphenyl)-N-methylprop-2-enamide

(E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(3-chloro-4-methylphenyl)-N-methylprop-2-enamide (PubChem CID 26622546) has the molecular formula C19H18BrClN2O2 and a molecular weight of 421.72 g/mol. Its IUPAC name is (E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(3-chloro-4-methylphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(3-chloro-4-methylphenyl)-N-methylprop-2-enamide
PubChem CID26622546
Molecular FormulaC19H18BrClN2O2
Molecular Weight421.72 g/mol
Exact Mass420.02
IUPAC Name(E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(3-chloro-4-methylphenyl)-N-methylprop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccccc2Br)cc1Cl
InChIInChI=1S/C19H18BrClN2O2/c1-13-7-8-14(11-16(13)21)9-10-19(25)23(2)12-18(24)22-17-6-4-3-5-15(17)20/h3-11H,12H2,1-2H3,(H,22,24)/b10-9+
InChIKeyDOGCBCJZTDEZFM-MDZDMXLPSA-N
XLogP4.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.72
LogP ≤ 54.52
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-(3,4-dichlorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9494338
(E)-3-(2-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9479889
3-(3-chlorophenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 78756435
(E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-methylprop-2-enamide
CID 26622519
3-(1,3-benzothiazol-2-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 76856979
(E)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 31970765
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide
CID 9417262
3-(3-chloro-4-methylphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide
CID 77109120
N-[2-(2-bromoanilino)-2-oxoethyl]-2-(3,4-dimethylphenyl)-N-methylacetamide
CID 8503043
(E)-3-(3-bromophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 7974173
(E)-N-(2-anilino-2-oxoethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 46425147
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide
CID 51144379

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(3-chloro-4-methylphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(3-chloro-4-methylphenyl)-N-methylprop-2-enamide (CID 26622546) is (E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(3-chloro-4-methylphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(3-chloro-4-methylphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(3-chloro-4-methylphenyl)-N-methylprop-2-enamide is Cc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccccc2Br)cc1Cl.
What is the InChIKey of (E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(3-chloro-4-methylphenyl)-N-methylprop-2-enamide?
The InChIKey is DOGCBCJZTDEZFM-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H18BrClN2O2/c1-13-7-8-14(11-16(13)21)9-10-19(25)23(2)12-18(24)22-17-6-4-3-5-15(17)20/h3-11H,12H2,1-2H3,(H,22,24)/b10-9+.
What are the key properties of (E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(3-chloro-4-methylphenyl)-N-methylprop-2-enamide?
(E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(3-chloro-4-methylphenyl)-N-methylprop-2-enamide has a molecular weight of 421.72 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(3-chloro-4-methylphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 26622546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).