N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylimidazole-4-carboxamide

C12H20BrN3O — CID 106356199

IUPACN-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)NC(CCBr)C(C)(C)C
InChIInChI=1S/C12H20BrN3O/c1-12(2,3)10(5-6-13)15-11(17)9-7-14-8-16(9)4/h7-8,10H,5-6H2,1-4H3,(H,15,17)
InChIKeyCDYGFULUNMZKSI-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.35
Rot. Bonds4

About N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylimidazole-4-carboxamide

N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylimidazole-4-carboxamide (PubChem CID 106356199) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylimidazole-4-carboxamide
PubChem CID106356199
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC NameN-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)NC(CCBr)C(C)(C)C
InChIInChI=1S/C12H20BrN3O/c1-12(2,3)10(5-6-13)15-11(17)9-7-14-8-16(9)4/h7-8,10H,5-6H2,1-4H3,(H,15,17)
InChIKeyCDYGFULUNMZKSI-UHFFFAOYSA-N
XLogP2.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylimidazole-4-carboxamide 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

N-(1-bromo-4,4-dimethylpentan-3-yl)pyrimidine-5-carboxamide
CID 106356037
N-(4-bromo-2-methylbutan-2-yl)-3-methylimidazole-4-carboxamide
CID 103512212
(2S)-5-amino-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxopentanoic acid
CID 103510485
N-(1-hydroxybutan-2-yl)-3-methylimidazole-4-carboxamide
CID 103511286
N-(2-bromo-3-methylbutyl)-3-methylimidazole-4-carboxamide
CID 103512202
5,5-dimethyl-4-[2-[(3-methylimidazole-4-carbonyl)amino]ethyl]hexanoic acid
CID 103510572
N-(1-bromo-4,4-dimethylpentan-3-yl)-2-hydroxybenzamide
CID 106356170
N-(1,1-dimethoxypropan-2-yl)-3-methylimidazole-4-carboxamide
CID 103511037
2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid
CID 103510668
N-(1-hydroxy-3-methoxypropan-2-yl)-3-methylimidazole-4-carboxamide
CID 106182939
N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide
CID 106356098
N-(2-bromopentyl)-3-methylimidazole-4-carboxamide
CID 103512206

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylimidazole-4-carboxamide?
The IUPAC name of N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylimidazole-4-carboxamide (CID 106356199) is N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylimidazole-4-carboxamide is Cn1cncc1C(=O)NC(CCBr)C(C)(C)C.
What is the InChIKey of N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylimidazole-4-carboxamide?
The InChIKey is CDYGFULUNMZKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-12(2,3)10(5-6-13)15-11(17)9-7-14-8-16(9)4/h7-8,10H,5-6H2,1-4H3,(H,15,17).
What are the key properties of N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylimidazole-4-carboxamide?
N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylimidazole-4-carboxamide has a molecular weight of 302.22 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 106356199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).