N-(3-chlorobutyl)quinoxaline-5-carboxamide

C13H14ClN3O — CID 104615743

IUPACN-(3-chlorobutyl)quinoxaline-5-carboxamide
SMILESCC(Cl)CCNC(=O)c1cccc2nccnc12
InChIInChI=1S/C13H14ClN3O/c1-9(14)5-6-17-13(18)10-3-2-4-11-12(10)16-8-7-15-11/h2-4,7-9H,5-6H2,1H3,(H,17,18)
InChIKeyOQURJMUHAHWBIN-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.38
Rot. Bonds4

About N-(3-chlorobutyl)quinoxaline-5-carboxamide

N-(3-chlorobutyl)quinoxaline-5-carboxamide (PubChem CID 104615743) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is N-(3-chlorobutyl)quinoxaline-5-carboxamide.

Molecular Properties

Compound NameN-(3-chlorobutyl)quinoxaline-5-carboxamide
PubChem CID104615743
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC NameN-(3-chlorobutyl)quinoxaline-5-carboxamide
SMILESCC(Cl)CCNC(=O)c1cccc2nccnc12
InChIInChI=1S/C13H14ClN3O/c1-9(14)5-6-17-13(18)10-3-2-4-11-12(10)16-8-7-15-11/h2-4,7-9H,5-6H2,1H3,(H,17,18)
InChIKeyOQURJMUHAHWBIN-UHFFFAOYSA-N
XLogP2.38
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.38
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-[2-(propan-2-ylamino)ethyl]quinoxaline-5-carboxamide
CID 104615463
N-(3-bromo-4-methoxybutyl)quinoxaline-5-carboxamide
CID 106245167
N-[2-(methanesulfonamido)ethyl]quinoxaline-5-carboxamide
CID 74240949
N-(2-hydroxy-3-methylbutyl)quinoxaline-5-carboxamide
CID 104580610
2-(quinoxaline-5-carbonylamino)ethyl acetate
CID 150834987
N-[3-(ethylamino)propyl]quinoxaline-5-carboxamide
CID 104615443
N-(cyanomethyl)quinoxaline-5-carboxamide
CID 104580010
N-(4-aminobutan-2-yl)quinoxaline-5-carboxamide
CID 104613993
N-pent-4-ynylquinoxaline-5-carboxamide
CID 113428882
N-butan-2-ylquinoxaline-5-carboxamide
CID 110701330
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]quinoxaline-5-carboxamide
CID 104615583
N-(2-methylpropoxy)quinoxaline-5-carboxamide
CID 104578317

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobutyl)quinoxaline-5-carboxamide?
The IUPAC name of N-(3-chlorobutyl)quinoxaline-5-carboxamide (CID 104615743) is N-(3-chlorobutyl)quinoxaline-5-carboxamide.
What is the SMILES notation for N-(3-chlorobutyl)quinoxaline-5-carboxamide?
The canonical SMILES for N-(3-chlorobutyl)quinoxaline-5-carboxamide is CC(Cl)CCNC(=O)c1cccc2nccnc12.
What is the InChIKey of N-(3-chlorobutyl)quinoxaline-5-carboxamide?
The InChIKey is OQURJMUHAHWBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-9(14)5-6-17-13(18)10-3-2-4-11-12(10)16-8-7-15-11/h2-4,7-9H,5-6H2,1H3,(H,17,18).
What are the key properties of N-(3-chlorobutyl)quinoxaline-5-carboxamide?
N-(3-chlorobutyl)quinoxaline-5-carboxamide has a molecular weight of 263.73 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutyl)quinoxaline-5-carboxamide is sourced from PubChem (CID 104615743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).