5-bromo-N,N-dibutyl-2-methyl-1H-imidazole-4-carboxamide

C13H22BrN3O — CID 123993570

IUPAC5-bromo-N,N-dibutyl-2-methyl-1H-imidazole-4-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nc(C)[nH]c1Br
InChIInChI=1S/C13H22BrN3O/c1-4-6-8-17(9-7-5-2)13(18)11-12(14)16-10(3)15-11/h4-9H2,1-3H3,(H,15,16)
InChIKeyQBQGCEMDZMICHY-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.52
Rot. Bonds7

About 5-bromo-N,N-dibutyl-2-methyl-1H-imidazole-4-carboxamide

5-bromo-N,N-dibutyl-2-methyl-1H-imidazole-4-carboxamide (PubChem CID 123993570) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 5-bromo-N,N-dibutyl-2-methyl-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N,N-dibutyl-2-methyl-1H-imidazole-4-carboxamide
PubChem CID123993570
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name5-bromo-N,N-dibutyl-2-methyl-1H-imidazole-4-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nc(C)[nH]c1Br
InChIInChI=1S/C13H22BrN3O/c1-4-6-8-17(9-7-5-2)13(18)11-12(14)16-10(3)15-11/h4-9H2,1-3H3,(H,15,16)
InChIKeyQBQGCEMDZMICHY-UHFFFAOYSA-N
XLogP3.52
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-bromo-N,N-dibutylbenzamide
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5-bromo-N,N-dihexylpyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N,N-dibutyl-2-methyl-1H-imidazole-4-carboxamide?
The IUPAC name of 5-bromo-N,N-dibutyl-2-methyl-1H-imidazole-4-carboxamide (CID 123993570) is 5-bromo-N,N-dibutyl-2-methyl-1H-imidazole-4-carboxamide.
What is the SMILES notation for 5-bromo-N,N-dibutyl-2-methyl-1H-imidazole-4-carboxamide?
The canonical SMILES for 5-bromo-N,N-dibutyl-2-methyl-1H-imidazole-4-carboxamide is CCCCN(CCCC)C(=O)c1nc(C)[nH]c1Br.
What is the InChIKey of 5-bromo-N,N-dibutyl-2-methyl-1H-imidazole-4-carboxamide?
The InChIKey is QBQGCEMDZMICHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-4-6-8-17(9-7-5-2)13(18)11-12(14)16-10(3)15-11/h4-9H2,1-3H3,(H,15,16).
What are the key properties of 5-bromo-N,N-dibutyl-2-methyl-1H-imidazole-4-carboxamide?
5-bromo-N,N-dibutyl-2-methyl-1H-imidazole-4-carboxamide has a molecular weight of 316.24 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N,N-dibutyl-2-methyl-1H-imidazole-4-carboxamide is sourced from PubChem (CID 123993570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).