N-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide

C17H15BrClN3O2 — CID 3481558

IUPACN-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide
SMILESCC(CC(=O)Nc1ccc(Br)cc1)=NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15BrClN3O2/c1-11(10-16(23)20-15-8-4-13(18)5-9-15)21-22-17(24)12-2-6-14(19)7-3-12/h2-9H,10H2,1H3,(H,20,23)(H,22,24)
InChIKeyAGLWKGWWPQBYBE-UHFFFAOYSA-N
MW408.68 g/mol
LogP4.24
Rot. Bonds5

About N-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide

N-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide (PubChem CID 3481558) has the molecular formula C17H15BrClN3O2 and a molecular weight of 408.68 g/mol. Its IUPAC name is N-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide
PubChem CID3481558
Molecular FormulaC17H15BrClN3O2
Molecular Weight408.68 g/mol
Exact Mass407.00
IUPAC NameN-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide
SMILESCC(CC(=O)Nc1ccc(Br)cc1)=NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15BrClN3O2/c1-11(10-16(23)20-15-8-4-13(18)5-9-15)21-22-17(24)12-2-6-14(19)7-3-12/h2-9H,10H2,1H3,(H,20,23)(H,22,24)
InChIKeyAGLWKGWWPQBYBE-UHFFFAOYSA-N
XLogP4.24
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.68
LogP ≤ 54.24
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-[(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
N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 5342164
3-(4-bromophenyl)imino-N-(4-chlorophenyl)butanamide
CID 4854669
4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 43834230
(3E)-3-(carbamoylhydrazinylidene)-N-(4-chlorophenyl)butanamide
CID 6091907
4-[[(3E)-3-[(4-acetamidobenzoyl)hydrazinylidene]butanoyl]amino]benzamide
CID 6186119
4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 6012087
3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 603233
4-acetamido-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
CID 6134709
N-[(E)-butan-2-ylideneamino]-4-(propanoylamino)benzamide
CID 40539272
N-[3-(4-bromoanilino)-3-oxopropyl]-4-chlorobenzamide
CID 7946251

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide?
The IUPAC name of N-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide (CID 3481558) is N-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide.
What is the SMILES notation for N-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide?
The canonical SMILES for N-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide is CC(CC(=O)Nc1ccc(Br)cc1)=NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide?
The InChIKey is AGLWKGWWPQBYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN3O2/c1-11(10-16(23)20-15-8-4-13(18)5-9-15)21-22-17(24)12-2-6-14(19)7-3-12/h2-9H,10H2,1H3,(H,20,23)(H,22,24).
What are the key properties of N-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide?
N-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide has a molecular weight of 408.68 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide is sourced from PubChem (CID 3481558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).