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

C22H24N6O2 — CID 142406252

IUPACbenzyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
SMILESCc1nnc2c(NCCCCNC(=O)OCc3ccccc3)nc3ccccc3n12
InChIInChI=1S/C22H24N6O2/c1-16-26-27-21-20(25-18-11-5-6-12-19(18)28(16)21)23-13-7-8-14-24-22(29)30-15-17-9-3-2-4-10-17/h2-6,9-12H,7-8,13-15H2,1H3,(H,23,25)(H,24,29)
InChIKeyBJEKUWFZICLXLH-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.70
Rot. Bonds8

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

benzyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate (PubChem CID 142406252) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is benzyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
PubChem CID142406252
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Namebenzyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
SMILESCc1nnc2c(NCCCCNC(=O)OCc3ccccc3)nc3ccccc3n12
InChIInChI=1S/C22H24N6O2/c1-16-26-27-21-20(25-18-11-5-6-12-19(18)28(16)21)23-13-7-8-14-24-22(29)30-15-17-9-3-2-4-10-17/h2-6,9-12H,7-8,13-15H2,1H3,(H,23,25)(H,24,29)
InChIKeyBJEKUWFZICLXLH-UHFFFAOYSA-N
XLogP3.70
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 benzyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate?
The IUPAC name of benzyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate (CID 142406252) is benzyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate?
The canonical SMILES for benzyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate is Cc1nnc2c(NCCCCNC(=O)OCc3ccccc3)nc3ccccc3n12.
What is the InChIKey of benzyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate?
The InChIKey is BJEKUWFZICLXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-16-26-27-21-20(25-18-11-5-6-12-19(18)28(16)21)23-13-7-8-14-24-22(29)30-15-17-9-3-2-4-10-17/h2-6,9-12H,7-8,13-15H2,1H3,(H,23,25)(H,24,29).
What are the key properties of benzyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate?
benzyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate has a molecular weight of 404.47 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate is sourced from PubChem (CID 142406252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).