2-bromo-N-(1-imidazol-1-ylbutan-2-yl)acetamide

C9H14BrN3O — CID 82110009

IUPAC2-bromo-N-(1-imidazol-1-ylbutan-2-yl)acetamide
SMILESCCC(Cn1ccnc1)NC(=O)CBr
InChIInChI=1S/C9H14BrN3O/c1-2-8(12-9(14)5-10)6-13-4-3-11-7-13/h3-4,7-8H,2,5-6H2,1H3,(H,12,14)
InChIKeyPVQONCCXTKXMSR-UHFFFAOYSA-N
MW260.13 g/mol
LogP1.17
Rot. Bonds5

About 2-bromo-N-(1-imidazol-1-ylbutan-2-yl)acetamide

2-bromo-N-(1-imidazol-1-ylbutan-2-yl)acetamide (PubChem CID 82110009) has the molecular formula C9H14BrN3O and a molecular weight of 260.13 g/mol. Its IUPAC name is 2-bromo-N-(1-imidazol-1-ylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-bromo-N-(1-imidazol-1-ylbutan-2-yl)acetamide
PubChem CID82110009
Molecular FormulaC9H14BrN3O
Molecular Weight260.13 g/mol
Exact Mass259.03
IUPAC Name2-bromo-N-(1-imidazol-1-ylbutan-2-yl)acetamide
SMILESCCC(Cn1ccnc1)NC(=O)CBr
InChIInChI=1S/C9H14BrN3O/c1-2-8(12-9(14)5-10)6-13-4-3-11-7-13/h3-4,7-8H,2,5-6H2,1H3,(H,12,14)
InChIKeyPVQONCCXTKXMSR-UHFFFAOYSA-N
XLogP1.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-imidazol-1-ylbutan-2-yl]azocane-1-carboxamide
CID 126446563
1-imidazol-1-yl-N-methylbutan-2-amine
CID 62039095
2-(5-amino-3-methylpyrazol-1-yl)-N-[(2R)-1-imidazol-1-ylbutan-2-yl]acetamide
CID 99984955
N-[(2S)-1-imidazol-1-ylbutan-2-yl]-2-(4-propanoylphenoxy)acetamide
CID 94610417
N-[(2R)-1-hydroxybutan-2-yl]-3-imidazol-1-ylpropanamide
CID 103919885
N-(1-imidazol-1-ylbutan-2-yl)-5-methyl-2H-triazole-4-carboxamide
CID 131918177
2-[(2-chlorophenyl)methylsulfanyl]-N-(1-imidazol-1-ylbutan-2-yl)acetamide
CID 46988632
N-(1-imidazol-1-ylbutan-2-yl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 56707272
N-(1-imidazol-1-ylbutan-2-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 119060884
N-[(2S)-1-imidazol-1-ylbutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 95556331
1-(5-fluoro-2-methylphenyl)-3-(1-imidazol-1-ylbutan-2-yl)urea
CID 118790076
N-[3-(1-imidazol-1-ylbutan-2-ylcarbamoylamino)phenyl]-2-methoxyacetamide
CID 72895830

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-imidazol-1-ylbutan-2-yl)acetamide?
The IUPAC name of 2-bromo-N-(1-imidazol-1-ylbutan-2-yl)acetamide (CID 82110009) is 2-bromo-N-(1-imidazol-1-ylbutan-2-yl)acetamide.
What is the SMILES notation for 2-bromo-N-(1-imidazol-1-ylbutan-2-yl)acetamide?
The canonical SMILES for 2-bromo-N-(1-imidazol-1-ylbutan-2-yl)acetamide is CCC(Cn1ccnc1)NC(=O)CBr.
What is the InChIKey of 2-bromo-N-(1-imidazol-1-ylbutan-2-yl)acetamide?
The InChIKey is PVQONCCXTKXMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O/c1-2-8(12-9(14)5-10)6-13-4-3-11-7-13/h3-4,7-8H,2,5-6H2,1H3,(H,12,14).
What are the key properties of 2-bromo-N-(1-imidazol-1-ylbutan-2-yl)acetamide?
2-bromo-N-(1-imidazol-1-ylbutan-2-yl)acetamide has a molecular weight of 260.13 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-imidazol-1-ylbutan-2-yl)acetamide is sourced from PubChem (CID 82110009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).