4-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide

C21H21ClN6O — CID 142745847

IUPAC4-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide
SMILESCc1nnc2c(NCCCCNC(=O)c3ccc(Cl)cc3)nc3ccccc3n12
InChIInChI=1S/C21H21ClN6O/c1-14-26-27-20-19(25-17-6-2-3-7-18(17)28(14)20)23-12-4-5-13-24-21(29)15-8-10-16(22)11-9-15/h2-3,6-11H,4-5,12-13H2,1H3,(H,23,25)(H,24,29)
InChIKeyCXTPTRKYKOAUGF-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.86
Rot. Bonds7

About 4-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide

4-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide (PubChem CID 142745847) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is 4-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide
PubChem CID142745847
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC Name4-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide
SMILESCc1nnc2c(NCCCCNC(=O)c3ccc(Cl)cc3)nc3ccccc3n12
InChIInChI=1S/C21H21ClN6O/c1-14-26-27-20-19(25-17-6-2-3-7-18(17)28(14)20)23-12-4-5-13-24-21(29)15-8-10-16(22)11-9-15/h2-3,6-11H,4-5,12-13H2,1H3,(H,23,25)(H,24,29)
InChIKeyCXTPTRKYKOAUGF-UHFFFAOYSA-N
XLogP3.86
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]acetamide
CID 146342013
1-tert-butyl-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea
CID 142746083
tert-butyl N-[5-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate
CID 146342120
1-(4-chlorophenyl)-6-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexan-1-one
CID 158779025
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-nitrobenzamide
CID 147692388
2-chloro-N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]pyridine-3-carboxamide
CID 146342055
(2R)-2-hydroxy-3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide
CID 142746066
1-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-phenylurea
CID 142746174
4-(4-aminobutylamino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-7-ol
CID 142406709
4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid
CID 146314889
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]acetamide
CID 135276426
2-chloro-N-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide
CID 142746120

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide (CID 142745847) is 4-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide is Cc1nnc2c(NCCCCNC(=O)c3ccc(Cl)cc3)nc3ccccc3n12.
What is the InChIKey of 4-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide?
The InChIKey is CXTPTRKYKOAUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O/c1-14-26-27-20-19(25-17-6-2-3-7-18(17)28(14)20)23-12-4-5-13-24-21(29)15-8-10-16(22)11-9-15/h2-3,6-11H,4-5,12-13H2,1H3,(H,23,25)(H,24,29).
What are the key properties of 4-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide?
4-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide has a molecular weight of 408.89 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide is sourced from PubChem (CID 142745847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).