N-(4-hydroxybutyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide

C14H17N3O4 — CID 134098314

IUPACN-(4-hydroxybutyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
SMILESCc1c(C(=O)NCCCCO)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C14H17N3O4/c1-10-13(14(19)15-8-4-5-9-18)17(21)12-7-3-2-6-11(12)16(10)20/h2-3,6-7,18H,4-5,8-9H2,1H3,(H,15,19)
InChIKeyUCJUTYXDVFAXKT-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.71
Rot. Bonds5

About N-(4-hydroxybutyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide

N-(4-hydroxybutyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide (PubChem CID 134098314) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-(4-hydroxybutyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxybutyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
PubChem CID134098314
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC NameN-(4-hydroxybutyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
SMILESCc1c(C(=O)NCCCCO)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C14H17N3O4/c1-10-13(14(19)15-8-4-5-9-18)17(21)12-7-3-2-6-11(12)16(10)20/h2-3,6-7,18H,4-5,8-9H2,1H3,(H,15,19)
InChIKeyUCJUTYXDVFAXKT-UHFFFAOYSA-N
XLogP0.71
TPSA100.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(4-hydroxybutyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(dimethylamino)propyl]-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
CID 13131975
N-[3-(diethylamino)propyl]-3-(ethylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
CID 134112414
7-chloro-N-(2-ethylphenyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
CID 71591478
7-fluoro-3-methyl-4-oxido-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]quinoxalin-1-ium-2-carboxamide
CID 46944355
N-(5-hydroxypentyl)-2-iodobenzamide
CID 107317870
[3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol
CID 28467
2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid
CID 106840416
2-ethyl-N-(6-hydroxyhexyl)benzamide
CID 103918854
2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid
CID 107846487
N-(6-hydroxyhexyl)-2-(methoxymethyl)benzamide
CID 103919534
N-(5-hydroxypentyl)-1,5-dimethylpyrrole-2-carboxamide
CID 107318560
2-fluoro-N-(6-hydroxyhexyl)-3-methylbenzamide
CID 113351832

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
The IUPAC name of N-(4-hydroxybutyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide (CID 134098314) is N-(4-hydroxybutyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide.
What is the SMILES notation for N-(4-hydroxybutyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
The canonical SMILES for N-(4-hydroxybutyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide is Cc1c(C(=O)NCCCCO)[n+](=O)c2ccccc2n1[O-].
What is the InChIKey of N-(4-hydroxybutyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
The InChIKey is UCJUTYXDVFAXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-10-13(14(19)15-8-4-5-9-18)17(21)12-7-3-2-6-11(12)16(10)20/h2-3,6-7,18H,4-5,8-9H2,1H3,(H,15,19).
What are the key properties of N-(4-hydroxybutyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
N-(4-hydroxybutyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide has a molecular weight of 291.31 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide is sourced from PubChem (CID 134098314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).