N-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide

C14H15BrN2O2 — CID 80661970

IUPACN-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N(CCBr)Cc2ccccc2)no1
InChIInChI=1S/C14H15BrN2O2/c1-11-9-13(16-19-11)14(18)17(8-7-15)10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3
InChIKeyOQCQONWHZHEXMM-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.02
Rot. Bonds5

About N-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide

N-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 80661970) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is N-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID80661970
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC NameN-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N(CCBr)Cc2ccccc2)no1
InChIInChI=1S/C14H15BrN2O2/c1-11-9-13(16-19-11)14(18)17(8-7-15)10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3
InChIKeyOQCQONWHZHEXMM-UHFFFAOYSA-N
XLogP3.02
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 97054031
N-ethyl-N-[(3-fluorophenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51073091
N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide
CID 80656055
N-benzyl-N-(2-bromoethyl)-5-chloro-2-methylbenzamide
CID 82875926
N-benzyl-N-(2-bromoethyl)-2-methylpyridine-3-carboxamide
CID 80661556
N-benzyl-N-(2-bromoethyl)-3,5-dihydroxybenzamide
CID 107705893
N-benzyl-N-(2-bromoethyl)-1,3-thiazole-4-carboxamide
CID 80662159
N-benzyl-N-(2-bromoethyl)-2-fluoro-4-methylbenzamide
CID 80656052
N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 8991000
N-benzyl-N-(2-bromoethyl)-4-hydroxybenzamide
CID 80663058
N-benzyl-3-methyl-N-(2-phenylethyl)-1,2-oxazole-5-carboxamide
CID 78811228
N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 111450746

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide (CID 80661970) is N-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N(CCBr)Cc2ccccc2)no1.
What is the InChIKey of N-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is OQCQONWHZHEXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-11-9-13(16-19-11)14(18)17(8-7-15)10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3.
What are the key properties of N-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide?
N-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 323.19 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 80661970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).