2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide

C20H22BrN3O2 — CID 171980942

IUPAC2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)Nc1ccc(C(C)C)cc1)=N\NC(=O)c1ccccc1Br
InChIInChI=1S/C20H22BrN3O2/c1-13(2)15-8-10-16(11-9-15)22-19(25)12-14(3)23-24-20(26)17-6-4-5-7-18(17)21/h4-11,13H,12H2,1-3H3,(H,22,25)(H,24,26)/b23-14+
InChIKeyYBGOOLSRUJCTSY-OEAKJJBVSA-N
MW416.32 g/mol
LogP4.71
Rot. Bonds6

About 2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide

2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide (PubChem CID 171980942) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
PubChem CID171980942
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC Name2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)Nc1ccc(C(C)C)cc1)=N\NC(=O)c1ccccc1Br
InChIInChI=1S/C20H22BrN3O2/c1-13(2)15-8-10-16(11-9-15)22-19(25)12-14(3)23-24-20(26)17-6-4-5-7-18(17)21/h4-11,13H,12H2,1-3H3,(H,22,25)(H,24,26)/b23-14+
InChIKeyYBGOOLSRUJCTSY-OEAKJJBVSA-N
XLogP4.71
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.71
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

2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3689999
2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
CID 6109714
N-[(4-anilino-4-oxobutan-2-ylidene)amino]-2-hydroxybenzamide
CID 4287242
N-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide
CID 4668020
(3Z)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(4-propan-2-ylphenyl)butanamide
CID 171982393
tert-butyl N-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]carbamate
CID 4566860
2-bromo-N-(1-phenylpropan-2-ylideneamino)benzamide
CID 4307399
N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide
CID 3129914
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide
CID 3108554
2-bromo-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide
CID 9016507
2-(2-bromophenyl)-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]acetamide
CID 112997204
4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5029798

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide (CID 171980942) is 2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide is C/C(CC(=O)Nc1ccc(C(C)C)cc1)=N\NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide?
The InChIKey is YBGOOLSRUJCTSY-OEAKJJBVSA-N. The full InChI is InChI=1S/C20H22BrN3O2/c1-13(2)15-8-10-16(11-9-15)22-19(25)12-14(3)23-24-20(26)17-6-4-5-7-18(17)21/h4-11,13H,12H2,1-3H3,(H,22,25)(H,24,26)/b23-14+.
What are the key properties of 2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide?
2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide has a molecular weight of 416.32 g/mol, XLogP of 4.71, 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)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide is sourced from PubChem (CID 171980942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).