2-methylpropyl N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate

C22H32N6O4 — CID 142406246

IUPAC2-methylpropyl N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate
SMILESCOCCOc1ccc2c(c1)nc(NCCCCNC(=O)OCC(C)C)c1nnc(C)n12
InChIInChI=1S/C22H32N6O4/c1-15(2)14-32-22(29)24-10-6-5-9-23-20-21-27-26-16(3)28(21)19-8-7-17(13-18(19)25-20)31-12-11-30-4/h7-8,13,15H,5-6,9-12,14H2,1-4H3,(H,23,25)(H,24,29)
InChIKeyZFMAFHBNQVOMFX-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.19
Rot. Bonds12

About 2-methylpropyl N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate

2-methylpropyl N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate (PubChem CID 142406246) has the molecular formula C22H32N6O4 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-methylpropyl N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate
PubChem CID142406246
Molecular FormulaC22H32N6O4
Molecular Weight444.54 g/mol
Exact Mass444.25
IUPAC Name2-methylpropyl N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate
SMILESCOCCOc1ccc2c(c1)nc(NCCCCNC(=O)OCC(C)C)c1nnc(C)n12
InChIInChI=1S/C22H32N6O4/c1-15(2)14-32-22(29)24-10-6-5-9-23-20-21-27-26-16(3)28(21)19-8-7-17(13-18(19)25-20)31-12-11-30-4/h7-8,13,15H,5-6,9-12,14H2,1-4H3,(H,23,25)(H,24,29)
InChIKeyZFMAFHBNQVOMFX-UHFFFAOYSA-N
XLogP3.19
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-methylpropyl N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate?
The IUPAC name of 2-methylpropyl N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate (CID 142406246) is 2-methylpropyl N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate is COCCOc1ccc2c(c1)nc(NCCCCNC(=O)OCC(C)C)c1nnc(C)n12.
What is the InChIKey of 2-methylpropyl N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate?
The InChIKey is ZFMAFHBNQVOMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O4/c1-15(2)14-32-22(29)24-10-6-5-9-23-20-21-27-26-16(3)28(21)19-8-7-17(13-18(19)25-20)31-12-11-30-4/h7-8,13,15H,5-6,9-12,14H2,1-4H3,(H,23,25)(H,24,29).
What are the key properties of 2-methylpropyl N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate?
2-methylpropyl N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate has a molecular weight of 444.54 g/mol, XLogP of 3.19, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate is sourced from PubChem (CID 142406246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).