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

C19H26N6O2 — CID 142746243

IUPACtert-butyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
SMILESCc1nnc2c(NCCCCNC(=O)OC(C)(C)C)nc3ccccc3n12
InChIInChI=1S/C19H26N6O2/c1-13-23-24-17-16(22-14-9-5-6-10-15(14)25(13)17)20-11-7-8-12-21-18(26)27-19(2,3)4/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,20,22)(H,21,26)
InChIKeyMFTRLHOLYPZODT-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.30
Rot. Bonds6

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

tert-butyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate (PubChem CID 142746243) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is tert-butyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
PubChem CID142746243
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Nametert-butyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
SMILESCc1nnc2c(NCCCCNC(=O)OC(C)(C)C)nc3ccccc3n12
InChIInChI=1S/C19H26N6O2/c1-13-23-24-17-16(22-14-9-5-6-10-15(14)25(13)17)20-11-7-8-12-21-18(26)27-19(2,3)4/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,20,22)(H,21,26)
InChIKeyMFTRLHOLYPZODT-UHFFFAOYSA-N
XLogP3.30
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.30
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 tert-butyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate (CID 142746243) is tert-butyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate is Cc1nnc2c(NCCCCNC(=O)OC(C)(C)C)nc3ccccc3n12.
What is the InChIKey of tert-butyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate?
The InChIKey is MFTRLHOLYPZODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-13-23-24-17-16(22-14-9-5-6-10-15(14)25(13)17)20-11-7-8-12-21-18(26)27-19(2,3)4/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,20,22)(H,21,26).
What are the key properties of tert-butyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate?
tert-butyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate has a molecular weight of 370.46 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate is sourced from PubChem (CID 142746243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).