N-[3-(bromomethyl)pentan-3-yl]quinoxaline-5-carboxamide

C15H18BrN3O — CID 104615768

IUPACN-[3-(bromomethyl)pentan-3-yl]quinoxaline-5-carboxamide
SMILESCCC(CC)(CBr)NC(=O)c1cccc2nccnc12
InChIInChI=1S/C15H18BrN3O/c1-3-15(4-2,10-16)19-14(20)11-6-5-7-12-13(11)18-9-8-17-12/h5-9H,3-4,10H2,1-2H3,(H,19,20)
InChIKeyGYYVPOXBUYNBAS-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.31
Rot. Bonds5

About N-[3-(bromomethyl)pentan-3-yl]quinoxaline-5-carboxamide

N-[3-(bromomethyl)pentan-3-yl]quinoxaline-5-carboxamide (PubChem CID 104615768) 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-5-carboxamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]quinoxaline-5-carboxamide
PubChem CID104615768
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]quinoxaline-5-carboxamide
SMILESCCC(CC)(CBr)NC(=O)c1cccc2nccnc12
InChIInChI=1S/C15H18BrN3O/c1-3-15(4-2,10-16)19-14(20)11-6-5-7-12-13(11)18-9-8-17-12/h5-9H,3-4,10H2,1-2H3,(H,19,20)
InChIKeyGYYVPOXBUYNBAS-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

N-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide
CID 107868181
N-[3-(bromomethyl)pentan-3-yl]quinoline-4-carboxamide
CID 114315222
N-(1-hydroxy-3-methylpentan-3-yl)quinoxaline-5-carboxamide
CID 104580990
N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide
CID 114315319
N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide
CID 113275780
3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide
CID 113275775
N-butan-2-ylquinoxaline-5-carboxamide
CID 110701330
3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide
CID 114020482
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide
CID 107868066
N-[3-(bromomethyl)pentan-3-yl]-2-methylquinoline-4-carboxamide
CID 114315257
N-(cyanomethyl)quinoxaline-5-carboxamide
CID 104580010
N-[2-(propan-2-ylamino)ethyl]quinoxaline-5-carboxamide
CID 104615463

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)pentan-3-yl]quinoxaline-5-carboxamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]quinoxaline-5-carboxamide (CID 104615768) is N-[3-(bromomethyl)pentan-3-yl]quinoxaline-5-carboxamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]quinoxaline-5-carboxamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]quinoxaline-5-carboxamide is CCC(CC)(CBr)NC(=O)c1cccc2nccnc12.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]quinoxaline-5-carboxamide?
The InChIKey is GYYVPOXBUYNBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-3-15(4-2,10-16)19-14(20)11-6-5-7-12-13(11)18-9-8-17-12/h5-9H,3-4,10H2,1-2H3,(H,19,20).
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]quinoxaline-5-carboxamide?
N-[3-(bromomethyl)pentan-3-yl]quinoxaline-5-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-5-carboxamide is sourced from PubChem (CID 104615768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).