N-[(2-bromocyclohexyl)methyl]quinoxaline-5-carboxamide

C16H18BrN3O — CID 104615763

IUPACN-[(2-bromocyclohexyl)methyl]quinoxaline-5-carboxamide
SMILESO=C(NCC1CCCCC1Br)c1cccc2nccnc12
InChIInChI=1S/C16H18BrN3O/c17-13-6-2-1-4-11(13)10-20-16(21)12-5-3-7-14-15(12)19-9-8-18-14/h3,5,7-9,11,13H,1-2,4,6,10H2,(H,20,21)
InChIKeyRBAMVNMQOYHSCE-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.31
Rot. Bonds3

About N-[(2-bromocyclohexyl)methyl]quinoxaline-5-carboxamide

N-[(2-bromocyclohexyl)methyl]quinoxaline-5-carboxamide (PubChem CID 104615763) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is N-[(2-bromocyclohexyl)methyl]quinoxaline-5-carboxamide.

Molecular Properties

Compound NameN-[(2-bromocyclohexyl)methyl]quinoxaline-5-carboxamide
PubChem CID104615763
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC NameN-[(2-bromocyclohexyl)methyl]quinoxaline-5-carboxamide
SMILESO=C(NCC1CCCCC1Br)c1cccc2nccnc12
InChIInChI=1S/C16H18BrN3O/c17-13-6-2-1-4-11(13)10-20-16(21)12-5-3-7-14-15(12)19-9-8-18-14/h3,5,7-9,11,13H,1-2,4,6,10H2,(H,20,21)
InChIKeyRBAMVNMQOYHSCE-UHFFFAOYSA-N
XLogP3.31
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
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-(piperidin-3-ylmethyl)quinoxaline-5-carboxamide
CID 104615453
2-bromo-N-[(2-bromocyclohexyl)methyl]-3-methylbenzamide
CID 114024074
N-[(2-bromocyclohexyl)methyl]-2-chloro-3-fluorobenzamide
CID 114312152
N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide
CID 114312172
N-[(2-bromocyclopentyl)methyl]-2,3-dimethoxybenzamide
CID 114313919
N-[[1-(bromomethyl)cyclopentyl]methyl]quinoxaline-5-carboxamide
CID 104615776
N-(2-hydroxycycloheptyl)quinoxaline-5-carboxamide
CID 104615428
N-[(2-bromocyclopentyl)methyl]-2-ethoxybenzamide
CID 113275455
N-[(2-bromocyclohexyl)methyl]-2-fluoro-4-hydroxybenzamide
CID 107677675
N-(cyanomethyl)quinoxaline-5-carboxamide
CID 104580010
N-[(2-bromocyclopentyl)methyl]pyridine-4-carboxamide
CID 114313873
N-[2-(propan-2-ylamino)ethyl]quinoxaline-5-carboxamide
CID 104615463

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromocyclohexyl)methyl]quinoxaline-5-carboxamide?
The IUPAC name of N-[(2-bromocyclohexyl)methyl]quinoxaline-5-carboxamide (CID 104615763) is N-[(2-bromocyclohexyl)methyl]quinoxaline-5-carboxamide.
What is the SMILES notation for N-[(2-bromocyclohexyl)methyl]quinoxaline-5-carboxamide?
The canonical SMILES for N-[(2-bromocyclohexyl)methyl]quinoxaline-5-carboxamide is O=C(NCC1CCCCC1Br)c1cccc2nccnc12.
What is the InChIKey of N-[(2-bromocyclohexyl)methyl]quinoxaline-5-carboxamide?
The InChIKey is RBAMVNMQOYHSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c17-13-6-2-1-4-11(13)10-20-16(21)12-5-3-7-14-15(12)19-9-8-18-14/h3,5,7-9,11,13H,1-2,4,6,10H2,(H,20,21).
What are the key properties of N-[(2-bromocyclohexyl)methyl]quinoxaline-5-carboxamide?
N-[(2-bromocyclohexyl)methyl]quinoxaline-5-carboxamide has a molecular weight of 348.24 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromocyclohexyl)methyl]quinoxaline-5-carboxamide is sourced from PubChem (CID 104615763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).