N-[[3-(bromomethyl)phenyl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

C14H15BrN2O2 — CID 114313108

IUPACN-[[3-(bromomethyl)phenyl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)NCc2cccc(CBr)c2)o1
InChIInChI=1S/C14H15BrN2O2/c1-9-13(19-10(2)17-9)14(18)16-8-12-5-3-4-11(6-12)7-15/h3-6H,7-8H2,1-2H3,(H,16,18)
InChIKeyYXLPYFQONXSGRT-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.12
Rot. Bonds4

About N-[[3-(bromomethyl)phenyl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

N-[[3-(bromomethyl)phenyl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (PubChem CID 114313108) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is N-[[3-(bromomethyl)phenyl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(bromomethyl)phenyl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
PubChem CID114313108
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC NameN-[[3-(bromomethyl)phenyl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)NCc2cccc(CBr)c2)o1
InChIInChI=1S/C14H15BrN2O2/c1-9-13(19-10(2)17-9)14(18)16-8-12-5-3-4-11(6-12)7-15/h3-6H,7-8H2,1-2H3,(H,16,18)
InChIKeyYXLPYFQONXSGRT-UHFFFAOYSA-N
XLogP3.12
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(hydroxymethyl)phenyl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 107231345
N-[[3-(bromomethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide
CID 114313153
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 122563750
N-[[3-(bromomethyl)phenyl]methyl]-2-methylbenzamide
CID 114312955
N-(2,6-dimethylphenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 7113442
N-[[3-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide
CID 107100164
2,4-dimethyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1,3-oxazole-5-carboxamide
CID 118789869
N-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide
CID 114313059
N-(3-bromo-2-methylpropyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 114313428
N-[[3-(ethylcarbamoyl)phenyl]methyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide
CID 71873834
N-[[3-(bromomethyl)phenyl]methyl]-3-chloro-5-methylbenzamide
CID 114313048
2,4-dimethyl-N-(2-thiophen-2-ylethyl)-1,3-oxazole-5-carboxamide
CID 110684821

Frequently Asked Questions

What is the IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (CID 114313108) is N-[[3-(bromomethyl)phenyl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[[3-(bromomethyl)phenyl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[[3-(bromomethyl)phenyl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is Cc1nc(C)c(C(=O)NCc2cccc(CBr)c2)o1.
What is the InChIKey of N-[[3-(bromomethyl)phenyl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The InChIKey is YXLPYFQONXSGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-9-13(19-10(2)17-9)14(18)16-8-12-5-3-4-11(6-12)7-15/h3-6H,7-8H2,1-2H3,(H,16,18).
What are the key properties of N-[[3-(bromomethyl)phenyl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
N-[[3-(bromomethyl)phenyl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide has a molecular weight of 323.19 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(bromomethyl)phenyl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 114313108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).