N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide

C15H18BrN3O — CID 114315319

IUPACN-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide
SMILESCCC(CC)(CBr)NC(=O)c1ccc2nccnc2c1
InChIInChI=1S/C15H18BrN3O/c1-3-15(4-2,10-16)19-14(20)11-5-6-12-13(9-11)18-8-7-17-12/h5-9H,3-4,10H2,1-2H3,(H,19,20)
InChIKeyRQQWGLDXIVDJAA-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.31
Rot. Bonds5

About N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide

N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide (PubChem CID 114315319) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide
PubChem CID114315319
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide
SMILESCCC(CC)(CBr)NC(=O)c1ccc2nccnc2c1
InChIInChI=1S/C15H18BrN3O/c1-3-15(4-2,10-16)19-14(20)11-5-6-12-13(9-11)18-8-7-17-12/h5-9H,3-4,10H2,1-2H3,(H,19,20)
InChIKeyRQQWGLDXIVDJAA-UHFFFAOYSA-N
XLogP3.31
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.31
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

2-ethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 79814143
N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide
CID 113275847
N-[3-(bromomethyl)pentan-3-yl]quinoxaline-5-carboxamide
CID 104615768
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide
CID 107868007
4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide
CID 114315241
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide
CID 107867926
N-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide
CID 113275769
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide
CID 107867994
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide
CID 114010919
N-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide
CID 114315222
N-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide
CID 107868181
N-(1-amino-2,3-dimethylbutan-2-yl)quinoxaline-6-carboxamide
CID 115310480

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide (CID 114315319) is N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide is CCC(CC)(CBr)NC(=O)c1ccc2nccnc2c1.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide?
The InChIKey is RQQWGLDXIVDJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-3-15(4-2,10-16)19-14(20)11-5-6-12-13(9-11)18-8-7-17-12/h5-9H,3-4,10H2,1-2H3,(H,19,20).
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide?
N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide has a molecular weight of 336.23 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide is sourced from PubChem (CID 114315319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).