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

C21H21ClN6O — CID 142406415

IUPAC2-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide
SMILESCc1nnc2c(NCCCCNC(=O)c3ccccc3Cl)nc3ccccc3n12
InChIInChI=1S/C21H21ClN6O/c1-14-26-27-20-19(25-17-10-4-5-11-18(17)28(14)20)23-12-6-7-13-24-21(29)15-8-2-3-9-16(15)22/h2-5,8-11H,6-7,12-13H2,1H3,(H,23,25)(H,24,29)
InChIKeyUGZBACNXZCGYNJ-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.86
Rot. Bonds7

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

2-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide (PubChem CID 142406415) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide
PubChem CID142406415
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC Name2-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide
SMILESCc1nnc2c(NCCCCNC(=O)c3ccccc3Cl)nc3ccccc3n12
InChIInChI=1S/C21H21ClN6O/c1-14-26-27-20-19(25-17-10-4-5-11-18(17)28(14)20)23-12-6-7-13-24-21(29)15-8-2-3-9-16(15)22/h2-5,8-11H,6-7,12-13H2,1H3,(H,23,25)(H,24,29)
InChIKeyUGZBACNXZCGYNJ-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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide (CID 142406415) is 2-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide is Cc1nnc2c(NCCCCNC(=O)c3ccccc3Cl)nc3ccccc3n12.
What is the InChIKey of 2-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide?
The InChIKey is UGZBACNXZCGYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O/c1-14-26-27-20-19(25-17-10-4-5-11-18(17)28(14)20)23-12-6-7-13-24-21(29)15-8-2-3-9-16(15)22/h2-5,8-11H,6-7,12-13H2,1H3,(H,23,25)(H,24,29).
What are the key properties of 2-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide?
2-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 2-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide is sourced from PubChem (CID 142406415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).