3-bromo-N-[(1S)-2-[4-(hydroxycarbamoyl)anilino]-2-oxo-1-phenylethyl]benzamide

C22H18BrN3O4 — CID 171346842

IUPAC3-bromo-N-[(1S)-2-[4-(hydroxycarbamoyl)anilino]-2-oxo-1-phenylethyl]benzamide
SMILESO=C(NO)c1ccc(NC(=O)[C@@H](NC(=O)c2cccc(Br)c2)c2ccccc2)cc1
InChIInChI=1S/C22H18BrN3O4/c23-17-8-4-7-16(13-17)20(27)25-19(14-5-2-1-3-6-14)22(29)24-18-11-9-15(10-12-18)21(28)26-30/h1-13,19,30H,(H,24,29)(H,25,27)(H,26,28)/t19-/m0/s1
InChIKeyGKDSLRGHAAFGPK-IBGZPJMESA-N
MW468.31 g/mol
LogP3.68
Rot. Bonds6

About 3-bromo-N-[(1S)-2-[4-(hydroxycarbamoyl)anilino]-2-oxo-1-phenylethyl]benzamide

3-bromo-N-[(1S)-2-[4-(hydroxycarbamoyl)anilino]-2-oxo-1-phenylethyl]benzamide (PubChem CID 171346842) has the molecular formula C22H18BrN3O4 and a molecular weight of 468.31 g/mol. Its IUPAC name is 3-bromo-N-[(1S)-2-[4-(hydroxycarbamoyl)anilino]-2-oxo-1-phenylethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(1S)-2-[4-(hydroxycarbamoyl)anilino]-2-oxo-1-phenylethyl]benzamide
PubChem CID171346842
Molecular FormulaC22H18BrN3O4
Molecular Weight468.31 g/mol
Exact Mass467.05
IUPAC Name3-bromo-N-[(1S)-2-[4-(hydroxycarbamoyl)anilino]-2-oxo-1-phenylethyl]benzamide
SMILESO=C(NO)c1ccc(NC(=O)[C@@H](NC(=O)c2cccc(Br)c2)c2ccccc2)cc1
InChIInChI=1S/C22H18BrN3O4/c23-17-8-4-7-16(13-17)20(27)25-19(14-5-2-1-3-6-14)22(29)24-18-11-9-15(10-12-18)21(28)26-30/h1-13,19,30H,(H,24,29)(H,25,27)(H,26,28)/t19-/m0/s1
InChIKeyGKDSLRGHAAFGPK-IBGZPJMESA-N
XLogP3.68
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]benzamide
CID 94157840
N-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]benzamide
CID 15658553
N-hydroxy-4-[[(2S)-2-phenyl-2-(2-propylpentanoylamino)acetyl]amino]benzamide
CID 72705315
4-fluoro-N-[(1S)-2-[4-(hydroxyamino)anilino]-2-oxo-1-phenylethyl]benzamide
CID 72705119
methyl (2R)-2-[(3-bromobenzoyl)amino]-2-phenylacetate
CID 40541065
N-(2-anilino-2-oxo-1-phenylethyl)-4-ethylbenzamide
CID 55726687
3-bromo-N-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]benzamide
CID 2946068
N-[2-oxo-1-phenyl-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]benzamide
CID 55599784
N-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]benzamide
CID 6991228
N-(2-anilino-2-oxo-1-phenylethyl)-4-(diethylaminomethyl)benzamide
CID 55779074
2-[(4-bromobenzoyl)amino]-2-phenylacetic acid
CID 16776362
3-bromo-N-(2,2-dimethyl-1-phenylpropyl)benzamide
CID 63523704

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1S)-2-[4-(hydroxycarbamoyl)anilino]-2-oxo-1-phenylethyl]benzamide?
The IUPAC name of 3-bromo-N-[(1S)-2-[4-(hydroxycarbamoyl)anilino]-2-oxo-1-phenylethyl]benzamide (CID 171346842) is 3-bromo-N-[(1S)-2-[4-(hydroxycarbamoyl)anilino]-2-oxo-1-phenylethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(1S)-2-[4-(hydroxycarbamoyl)anilino]-2-oxo-1-phenylethyl]benzamide?
The canonical SMILES for 3-bromo-N-[(1S)-2-[4-(hydroxycarbamoyl)anilino]-2-oxo-1-phenylethyl]benzamide is O=C(NO)c1ccc(NC(=O)[C@@H](NC(=O)c2cccc(Br)c2)c2ccccc2)cc1.
What is the InChIKey of 3-bromo-N-[(1S)-2-[4-(hydroxycarbamoyl)anilino]-2-oxo-1-phenylethyl]benzamide?
The InChIKey is GKDSLRGHAAFGPK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18BrN3O4/c23-17-8-4-7-16(13-17)20(27)25-19(14-5-2-1-3-6-14)22(29)24-18-11-9-15(10-12-18)21(28)26-30/h1-13,19,30H,(H,24,29)(H,25,27)(H,26,28)/t19-/m0/s1.
What are the key properties of 3-bromo-N-[(1S)-2-[4-(hydroxycarbamoyl)anilino]-2-oxo-1-phenylethyl]benzamide?
3-bromo-N-[(1S)-2-[4-(hydroxycarbamoyl)anilino]-2-oxo-1-phenylethyl]benzamide has a molecular weight of 468.31 g/mol, XLogP of 3.68, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1S)-2-[4-(hydroxycarbamoyl)anilino]-2-oxo-1-phenylethyl]benzamide is sourced from PubChem (CID 171346842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).