2-bromo-N-(2-imidazol-1-ylethyl)propanamide

C8H12BrN3O — CID 82108600

IUPAC2-bromo-N-(2-imidazol-1-ylethyl)propanamide
SMILESCC(Br)C(=O)NCCn1ccnc1
InChIInChI=1S/C8H12BrN3O/c1-7(9)8(13)11-3-5-12-4-2-10-6-12/h2,4,6-7H,3,5H2,1H3,(H,11,13)
InChIKeyXSXNUXLFCCGCHI-UHFFFAOYSA-N
MW246.11 g/mol
LogP0.78
Rot. Bonds4

About 2-bromo-N-(2-imidazol-1-ylethyl)propanamide

2-bromo-N-(2-imidazol-1-ylethyl)propanamide (PubChem CID 82108600) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 2-bromo-N-(2-imidazol-1-ylethyl)propanamide.

Molecular Properties

Compound Name2-bromo-N-(2-imidazol-1-ylethyl)propanamide
PubChem CID82108600
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name2-bromo-N-(2-imidazol-1-ylethyl)propanamide
SMILESCC(Br)C(=O)NCCn1ccnc1
InChIInChI=1S/C8H12BrN3O/c1-7(9)8(13)11-3-5-12-4-2-10-6-12/h2,4,6-7H,3,5H2,1H3,(H,11,13)
InChIKeyXSXNUXLFCCGCHI-UHFFFAOYSA-N
XLogP0.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 50.78
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

2-bromo-N-(4-imidazol-1-ylbutyl)propanamide
CID 107905070
2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide
CID 61325327
propan-2-yl N-(2-imidazol-1-ylethyl)carbamate
CID 116654702
(2S)-2-amino-N-(2-imidazol-1-ylethyl)-3-methylpentanamide
CID 61326563
1-(2-imidazol-1-ylethyl)-3-methylurea
CID 58988197
2-imidazol-1-ylethylurea
CID 61061185
(2S)-2-amino-N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-3-methylbutanamide
CID 82962087
2-hydroxy-N-(2-imidazol-1-ylethyl)-2-methylpropanamide
CID 103429654
2-amino-N-(2-imidazol-1-ylethyl)-2-methylpropanamide
CID 61325537
N-(2-imidazol-1-ylethyl)-2-methoxyacetamide
CID 60724975
2-(ethylamino)-N-(2-imidazol-1-ylethyl)-2-methylpropanamide
CID 62836681
N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide
CID 79201805

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-imidazol-1-ylethyl)propanamide?
The IUPAC name of 2-bromo-N-(2-imidazol-1-ylethyl)propanamide (CID 82108600) is 2-bromo-N-(2-imidazol-1-ylethyl)propanamide.
What is the SMILES notation for 2-bromo-N-(2-imidazol-1-ylethyl)propanamide?
The canonical SMILES for 2-bromo-N-(2-imidazol-1-ylethyl)propanamide is CC(Br)C(=O)NCCn1ccnc1.
What is the InChIKey of 2-bromo-N-(2-imidazol-1-ylethyl)propanamide?
The InChIKey is XSXNUXLFCCGCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-7(9)8(13)11-3-5-12-4-2-10-6-12/h2,4,6-7H,3,5H2,1H3,(H,11,13).
What are the key properties of 2-bromo-N-(2-imidazol-1-ylethyl)propanamide?
2-bromo-N-(2-imidazol-1-ylethyl)propanamide has a molecular weight of 246.11 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-imidazol-1-ylethyl)propanamide is sourced from PubChem (CID 82108600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).