N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-nitrobenzamide

C24H27N7O5 — CID 147692388

IUPACN-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-nitrobenzamide
SMILESCOCCOc1ccc2c(c1)nc(NCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)c1nnc(C)n12
InChIInChI=1S/C24H27N7O5/c1-16-28-29-23-22(27-20-15-19(36-14-13-35-2)9-10-21(20)30(16)23)25-11-3-4-12-26-24(32)17-5-7-18(8-6-17)31(33)34/h5-10,15H,3-4,11-14H2,1-2H3,(H,25,27)(H,26,32)
InChIKeyGRFMKZFIQOHPDR-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.14
Rot. Bonds12

About N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-nitrobenzamide

N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-nitrobenzamide (PubChem CID 147692388) has the molecular formula C24H27N7O5 and a molecular weight of 493.52 g/mol. Its IUPAC name is N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-nitrobenzamide
PubChem CID147692388
Molecular FormulaC24H27N7O5
Molecular Weight493.52 g/mol
Exact Mass493.21
IUPAC NameN-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-nitrobenzamide
SMILESCOCCOc1ccc2c(c1)nc(NCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)c1nnc(C)n12
InChIInChI=1S/C24H27N7O5/c1-16-28-29-23-22(27-20-15-19(36-14-13-35-2)9-10-21(20)30(16)23)25-11-3-4-12-26-24(32)17-5-7-18(8-6-17)31(33)34/h5-10,15H,3-4,11-14H2,1-2H3,(H,25,27)(H,26,32)
InChIKeyGRFMKZFIQOHPDR-UHFFFAOYSA-N
XLogP3.14
TPSA145.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]acetamide
CID 135276426
2-hydroxy-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2-methylpropanamide
CID 142406343
(2S)-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,3-dimethylbutanamide
CID 142406733
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-methylpentanamide
CID 142746076
2-methylpropyl N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate
CID 142406246
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide
CID 142745927
4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid
CID 146314889
2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
CID 146314841
4-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide
CID 142745847
N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide
CID 135276218
3-methyl-1-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-olate
CID 142406457
ethane;2-ethyl-N-[5-[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]pentyl]butanamide;molecular hydrogen
CID 142406287

Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-nitrobenzamide (CID 147692388) is N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-nitrobenzamide is COCCOc1ccc2c(c1)nc(NCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)c1nnc(C)n12.
What is the InChIKey of N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-nitrobenzamide?
The InChIKey is GRFMKZFIQOHPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O5/c1-16-28-29-23-22(27-20-15-19(36-14-13-35-2)9-10-21(20)30(16)23)25-11-3-4-12-26-24(32)17-5-7-18(8-6-17)31(33)34/h5-10,15H,3-4,11-14H2,1-2H3,(H,25,27)(H,26,32).
What are the key properties of N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-nitrobenzamide?
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-nitrobenzamide has a molecular weight of 493.52 g/mol, XLogP of 3.14, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-nitrobenzamide is sourced from PubChem (CID 147692388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).