3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide

C17H14BrCl2N3O2 — CID 603233

IUPAC3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCC(CC(=O)Nc1ccc(Cl)c(Cl)c1)=NNC(=O)c1cccc(Br)c1
InChIInChI=1S/C17H14BrCl2N3O2/c1-10(22-23-17(25)11-3-2-4-12(18)8-11)7-16(24)21-13-5-6-14(19)15(20)9-13/h2-6,8-9H,7H2,1H3,(H,21,24)(H,23,25)
InChIKeyOOVRRUJKBNTWIY-UHFFFAOYSA-N
MW443.13 g/mol
LogP4.89
Rot. Bonds5

About 3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide

3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 603233) has the molecular formula C17H14BrCl2N3O2 and a molecular weight of 443.13 g/mol. Its IUPAC name is 3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
PubChem CID603233
Molecular FormulaC17H14BrCl2N3O2
Molecular Weight443.13 g/mol
Exact Mass440.96
IUPAC Name3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCC(CC(=O)Nc1ccc(Cl)c(Cl)c1)=NNC(=O)c1cccc(Br)c1
InChIInChI=1S/C17H14BrCl2N3O2/c1-10(22-23-17(25)11-3-2-4-12(18)8-11)7-16(24)21-13-5-6-14(19)15(20)9-13/h2-6,8-9H,7H2,1H3,(H,21,24)(H,23,25)
InChIKeyOOVRRUJKBNTWIY-UHFFFAOYSA-N
XLogP4.89
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.13
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dichlorophenyl)-3-(propanoylhydrazinylidene)butanamide
CID 546204
3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3916438
N'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide
CID 51064207
N-[(Z)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide
CID 6246412
3,4-dichloro-N-[(Z)-[4-[(6-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide
CID 6303446
N-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide
CID 3481558
3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5371304
N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
CID 6085415
4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5029798
3-chloro-N-[[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide
CID 4526591
N-(4-acetamido-3-chlorophenyl)-3-bromobenzamide
CID 51321405
3-bromo-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]benzamide
CID 5332759

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The IUPAC name of 3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide (CID 603233) is 3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for 3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The canonical SMILES for 3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide is CC(CC(=O)Nc1ccc(Cl)c(Cl)c1)=NNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The InChIKey is OOVRRUJKBNTWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrCl2N3O2/c1-10(22-23-17(25)11-3-2-4-12(18)8-11)7-16(24)21-13-5-6-14(19)15(20)9-13/h2-6,8-9H,7H2,1H3,(H,21,24)(H,23,25).
What are the key properties of 3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 443.13 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 603233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).