2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide

C10H16BrN3O — CID 61325327

IUPAC2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)NCCn1ccnc1
InChIInChI=1S/C10H16BrN3O/c1-8(2)9(11)10(15)13-4-6-14-5-3-12-7-14/h3,5,7-9H,4,6H2,1-2H3,(H,13,15)
InChIKeyPQPGUQFMIYJXNU-UHFFFAOYSA-N
MW274.16 g/mol
LogP1.42
Rot. Bonds5

About 2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide

2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide (PubChem CID 61325327) has the molecular formula C10H16BrN3O and a molecular weight of 274.16 g/mol. Its IUPAC name is 2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide
PubChem CID61325327
Molecular FormulaC10H16BrN3O
Molecular Weight274.16 g/mol
Exact Mass273.05
IUPAC Name2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)NCCn1ccnc1
InChIInChI=1S/C10H16BrN3O/c1-8(2)9(11)10(15)13-4-6-14-5-3-12-7-14/h3,5,7-9H,4,6H2,1-2H3,(H,13,15)
InChIKeyPQPGUQFMIYJXNU-UHFFFAOYSA-N
XLogP1.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-(2-imidazol-1-ylethyl)propanamide
CID 82108600
2-bromo-N-(4-imidazol-1-ylbutyl)propanamide
CID 107905070
propan-2-yl N-(2-imidazol-1-ylethyl)carbamate
CID 116654702
(2S)-2-amino-N-(2-imidazol-1-ylethyl)-3-methylpentanamide
CID 61326563
(2S)-2-amino-N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-3-methylbutanamide
CID 82962087
1-(2-imidazol-1-ylethyl)-3-methylurea
CID 58988197
2-imidazol-1-ylethylurea
CID 61061185
2-amino-N-(2-imidazol-1-ylethyl)-4-methoxybutanamide
CID 62476777
2-hydroxy-N-(2-imidazol-1-ylethyl)-2-methylpropanamide
CID 103429654
2-(2-imidazol-1-ylethylamino)-N-(3-methylbutan-2-yl)acetamide
CID 60695215
2-amino-N-(2-imidazol-1-ylethyl)-3-phenylpropanamide
CID 61325742
2-amino-N-(2-imidazol-1-ylethyl)-2-methylpropanamide
CID 61325537

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide?
The IUPAC name of 2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide (CID 61325327) is 2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide is CC(C)C(Br)C(=O)NCCn1ccnc1.
What is the InChIKey of 2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide?
The InChIKey is PQPGUQFMIYJXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O/c1-8(2)9(11)10(15)13-4-6-14-5-3-12-7-14/h3,5,7-9H,4,6H2,1-2H3,(H,13,15).
What are the key properties of 2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide?
2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide has a molecular weight of 274.16 g/mol, XLogP of 1.42, 5 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)-3-methylbutanamide is sourced from PubChem (CID 61325327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).