5-[(2-bromo-3-methylbutanoyl)amino]-2-chlorobenzamide

C12H14BrClN2O2 — CID 43699184

IUPAC5-[(2-bromo-3-methylbutanoyl)amino]-2-chlorobenzamide
SMILESCC(C)C(Br)C(=O)Nc1ccc(Cl)c(C(N)=O)c1
InChIInChI=1S/C12H14BrClN2O2/c1-6(2)10(13)12(18)16-7-3-4-9(14)8(5-7)11(15)17/h3-6,10H,1-2H3,(H2,15,17)(H,16,18)
InChIKeyKGFXLBRWHVWWPM-UHFFFAOYSA-N
MW333.61 g/mol
LogP2.80
Rot. Bonds4

About 5-[(2-bromo-3-methylbutanoyl)amino]-2-chlorobenzamide

5-[(2-bromo-3-methylbutanoyl)amino]-2-chlorobenzamide (PubChem CID 43699184) has the molecular formula C12H14BrClN2O2 and a molecular weight of 333.61 g/mol. Its IUPAC name is 5-[(2-bromo-3-methylbutanoyl)amino]-2-chlorobenzamide.

Molecular Properties

Compound Name5-[(2-bromo-3-methylbutanoyl)amino]-2-chlorobenzamide
PubChem CID43699184
Molecular FormulaC12H14BrClN2O2
Molecular Weight333.61 g/mol
Exact Mass331.99
IUPAC Name5-[(2-bromo-3-methylbutanoyl)amino]-2-chlorobenzamide
SMILESCC(C)C(Br)C(=O)Nc1ccc(Cl)c(C(N)=O)c1
InChIInChI=1S/C12H14BrClN2O2/c1-6(2)10(13)12(18)16-7-3-4-9(14)8(5-7)11(15)17/h3-6,10H,1-2H3,(H2,15,17)(H,16,18)
InChIKeyKGFXLBRWHVWWPM-UHFFFAOYSA-N
XLogP2.80
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.61
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(2-methoxypropanoylamino)benzamide
CID 47303789
2-chloro-5-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]benzamide
CID 43055354
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 43245822
2-chloro-5-[[3-(ethylamino)-2-methylpropanoyl]amino]benzamide
CID 55122685
5-[[(2S)-2-aminopentanoyl]amino]-2-chlorobenzamide
CID 107568557
5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-chlorobenzamide
CID 104897291
2-chloro-5-(2-phenylbutanoylamino)benzamide
CID 42949295
2-bromo-3-methyl-N-(4-methylphenyl)butanamide
CID 24690960
2-chloro-5-(2-chloropropanoylamino)benzoic acid
CID 43701854
2-bromo-N-(3-bromophenyl)-3-methylbutanamide
CID 24698066
2-chloro-5-(prop-2-enoylamino)benzamide
CID 43699183
2-chloro-5-(2-hydroxypropanoylamino)benzoic acid
CID 83768315

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-3-methylbutanoyl)amino]-2-chlorobenzamide?
The IUPAC name of 5-[(2-bromo-3-methylbutanoyl)amino]-2-chlorobenzamide (CID 43699184) is 5-[(2-bromo-3-methylbutanoyl)amino]-2-chlorobenzamide.
What is the SMILES notation for 5-[(2-bromo-3-methylbutanoyl)amino]-2-chlorobenzamide?
The canonical SMILES for 5-[(2-bromo-3-methylbutanoyl)amino]-2-chlorobenzamide is CC(C)C(Br)C(=O)Nc1ccc(Cl)c(C(N)=O)c1.
What is the InChIKey of 5-[(2-bromo-3-methylbutanoyl)amino]-2-chlorobenzamide?
The InChIKey is KGFXLBRWHVWWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O2/c1-6(2)10(13)12(18)16-7-3-4-9(14)8(5-7)11(15)17/h3-6,10H,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of 5-[(2-bromo-3-methylbutanoyl)amino]-2-chlorobenzamide?
5-[(2-bromo-3-methylbutanoyl)amino]-2-chlorobenzamide has a molecular weight of 333.61 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-3-methylbutanoyl)amino]-2-chlorobenzamide is sourced from PubChem (CID 43699184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).