3-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzamide

C13H14BrN3O — CID 104852790

IUPAC3-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NCCc2cnc[nH]2)c1
InChIInChI=1S/C13H14BrN3O/c1-9-4-10(6-11(14)5-9)13(18)16-3-2-12-7-15-8-17-12/h4-8H,2-3H2,1H3,(H,15,17)(H,16,18)
InChIKeyPNVWWFYULPSFAM-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.45
Rot. Bonds4

About 3-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzamide

3-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzamide (PubChem CID 104852790) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzamide
PubChem CID104852790
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name3-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NCCc2cnc[nH]2)c1
InChIInChI=1S/C13H14BrN3O/c1-9-4-10(6-11(14)5-9)13(18)16-3-2-12-7-15-8-17-12/h4-8H,2-3H2,1H3,(H,15,17)(H,16,18)
InChIKeyPNVWWFYULPSFAM-UHFFFAOYSA-N
XLogP2.45
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylamino)benzamide
CID 65236987
2-hydrazinyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-methylpyridine-4-carboxamide
CID 113379256
4-(hydroxymethyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231177
5-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-2-(methylamino)pyridine-3-carboxamide
CID 65236814
3-bromo-N-butyl-5-methylbenzamide
CID 104851755
5-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-2-(propylamino)pyridine-3-carboxamide
CID 65236933
5-bromo-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-2-carboxamide
CID 23404169
3-bromo-N-(4-bromobutyl)-5-methylbenzamide
CID 106845608
1-ethyl-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231782
3-bromo-5-methyl-N-octylbenzamide
CID 104852918
N-(3-amino-3-oxopropyl)-3-bromo-5-methylbenzamide
CID 104851935
3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide
CID 104851824

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzamide?
The IUPAC name of 3-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzamide (CID 104852790) is 3-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzamide is Cc1cc(Br)cc(C(=O)NCCc2cnc[nH]2)c1.
What is the InChIKey of 3-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzamide?
The InChIKey is PNVWWFYULPSFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-9-4-10(6-11(14)5-9)13(18)16-3-2-12-7-15-8-17-12/h4-8H,2-3H2,1H3,(H,15,17)(H,16,18).
What are the key properties of 3-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzamide?
3-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzamide has a molecular weight of 308.18 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzamide is sourced from PubChem (CID 104852790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).