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

C21H22N6O — CID 142746158

IUPACN-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide
SMILESCc1nnc2c(NCCCCNC(=O)c3ccccc3)nc3ccccc3n12
InChIInChI=1S/C21H22N6O/c1-15-25-26-20-19(24-17-11-5-6-12-18(17)27(15)20)22-13-7-8-14-23-21(28)16-9-3-2-4-10-16/h2-6,9-12H,7-8,13-14H2,1H3,(H,22,24)(H,23,28)
InChIKeyWPISLGBRKJFEFJ-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.21
Rot. Bonds7

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

N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide (PubChem CID 142746158) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide.

Molecular Properties

Compound NameN-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide
PubChem CID142746158
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC NameN-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide
SMILESCc1nnc2c(NCCCCNC(=O)c3ccccc3)nc3ccccc3n12
InChIInChI=1S/C21H22N6O/c1-15-25-26-20-19(24-17-11-5-6-12-18(17)27(15)20)22-13-7-8-14-23-21(28)16-9-3-2-4-10-16/h2-6,9-12H,7-8,13-14H2,1H3,(H,22,24)(H,23,28)
InChIKeyWPISLGBRKJFEFJ-UHFFFAOYSA-N
XLogP3.21
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide?
The IUPAC name of N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide (CID 142746158) is N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide.
What is the SMILES notation for N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide?
The canonical SMILES for N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide is Cc1nnc2c(NCCCCNC(=O)c3ccccc3)nc3ccccc3n12.
What is the InChIKey of N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide?
The InChIKey is WPISLGBRKJFEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-15-25-26-20-19(24-17-11-5-6-12-18(17)27(15)20)22-13-7-8-14-23-21(28)16-9-3-2-4-10-16/h2-6,9-12H,7-8,13-14H2,1H3,(H,22,24)(H,23,28).
What are the key properties of N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide?
N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide has a molecular weight of 374.45 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide is sourced from PubChem (CID 142746158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).