4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide

C13H14BrN3O — CID 112705775

IUPAC4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide
SMILESCc1cc(C(=O)NCCn2ccnc2)ccc1Br
InChIInChI=1S/C13H14BrN3O/c1-10-8-11(2-3-12(10)14)13(18)16-5-7-17-6-4-15-9-17/h2-4,6,8-9H,5,7H2,1H3,(H,16,18)
InChIKeyPHLZJUNFQMUGDW-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.38
Rot. Bonds4

About 4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide

4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide (PubChem CID 112705775) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide
PubChem CID112705775
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide
SMILESCc1cc(C(=O)NCCn2ccnc2)ccc1Br
InChIInChI=1S/C13H14BrN3O/c1-10-8-11(2-3-12(10)14)13(18)16-5-7-17-6-4-15-9-17/h2-4,6,8-9H,5,7H2,1H3,(H,16,18)
InChIKeyPHLZJUNFQMUGDW-UHFFFAOYSA-N
XLogP2.38
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-imidazol-1-ylethyl)-3-methyl-4-(methylamino)benzamide
CID 63213649
4-amino-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 28993545
3,5-dibromo-N-(2-imidazol-1-ylethyl)benzamide
CID 103907789
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 63212783
N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide
CID 118203012
4-chloro-N-(2-imidazol-1-ylethyl)benzamide
CID 47019718
5-amino-N-(2-imidazol-1-ylethyl)-2,4-dimethylbenzamide
CID 102705336
4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide
CID 107024935
4-amino-N-(2-imidazol-1-ylethyl)-3-methoxybenzamide
CID 104782700
4-bromo-3-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 18367611
2-amino-N-(2-imidazol-1-ylethyl)-1,3-benzothiazole-6-carboxamide
CID 65349253
4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid
CID 61461928

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide?
The IUPAC name of 4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide (CID 112705775) is 4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide.
What is the SMILES notation for 4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide?
The canonical SMILES for 4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide is Cc1cc(C(=O)NCCn2ccnc2)ccc1Br.
What is the InChIKey of 4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide?
The InChIKey is PHLZJUNFQMUGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-10-8-11(2-3-12(10)14)13(18)16-5-7-17-6-4-15-9-17/h2-4,6,8-9H,5,7H2,1H3,(H,16,18).
What are the key properties of 4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide?
4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide has a molecular weight of 308.18 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide is sourced from PubChem (CID 112705775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).