2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C24H20BrCl2N3O2 — CID 46496652

IUPAC2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)c1ccc(/C=C(/NC(=O)c2ccccc2Br)C(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H20BrCl2N3O2/c1-30(2)17-10-7-15(8-11-17)13-22(29-23(31)18-5-3-4-6-19(18)25)24(32)28-21-12-9-16(26)14-20(21)27/h3-14H,1-2H3,(H,28,32)(H,29,31)/b22-13+
InChIKeySPRLUGCWZOGWHJ-LPYMAVHISA-N
MW533.25 g/mol
LogP6.23
Rot. Bonds6

About 2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 46496652) has the molecular formula C24H20BrCl2N3O2 and a molecular weight of 533.25 g/mol. Its IUPAC name is 2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID46496652
Molecular FormulaC24H20BrCl2N3O2
Molecular Weight533.25 g/mol
Exact Mass531.01
IUPAC Name2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)c1ccc(/C=C(/NC(=O)c2ccccc2Br)C(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H20BrCl2N3O2/c1-30(2)17-10-7-15(8-11-17)13-22(29-23(31)18-5-3-4-6-19(18)25)24(32)28-21-12-9-16(26)14-20(21)27/h3-14H,1-2H3,(H,28,32)(H,29,31)/b22-13+
InChIKeySPRLUGCWZOGWHJ-LPYMAVHISA-N
XLogP6.23
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.25
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 46496659
N-[1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-2-bromobenzamide
CID 6617678
N-[3-(4-bromoanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
CID 5036692
4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 2247828
(2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 2257706
(E)-2-[(2,4-dichlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 6985024
N-[(Z)-3-(4-chloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2193641
2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2928761
N-[(E)-3-[(2E)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135648606
2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1327985
2-bromo-N-[3-(ethylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 4128024
N-[3-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 135613505

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 46496652) is 2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2Br)C(=O)Nc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is SPRLUGCWZOGWHJ-LPYMAVHISA-N. The full InChI is InChI=1S/C24H20BrCl2N3O2/c1-30(2)17-10-7-15(8-11-17)13-22(29-23(31)18-5-3-4-6-19(18)25)24(32)28-21-12-9-16(26)14-20(21)27/h3-14H,1-2H3,(H,28,32)(H,29,31)/b22-13+.
What are the key properties of 2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 533.25 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 46496652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).