N-(3,4-dimethylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide

C22H31N5O2 — CID 75286897

IUPACN-(3,4-dimethylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
SMILESCCCC1=NNC2C(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C3CCCCC3N12
InChIInChI=1S/C22H31N5O2/c1-4-7-19-24-25-21-22(29)26(17-8-5-6-9-18(17)27(19)21)13-20(28)23-16-11-10-14(2)15(3)12-16/h10-12,17-18,21,25H,4-9,13H2,1-3H3,(H,23,28)
InChIKeyARFOXMFQSIYPLW-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.74
Rot. Bonds5

About N-(3,4-dimethylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide

N-(3,4-dimethylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide (PubChem CID 75286897) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
PubChem CID75286897
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-(3,4-dimethylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
SMILESCCCC1=NNC2C(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C3CCCCC3N12
InChIInChI=1S/C22H31N5O2/c1-4-7-19-24-25-21-22(29)26(17-8-5-6-9-18(17)27(19)21)13-20(28)23-16-11-10-14(2)15(3)12-16/h10-12,17-18,21,25H,4-9,13H2,1-3H3,(H,23,28)
InChIKeyARFOXMFQSIYPLW-UHFFFAOYSA-N
XLogP2.74
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3,4-dimethylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide with MolForge

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Related Compounds

N-(3,5-dimethylphenyl)-2-[1-(4-methylphenyl)-4-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl]acetamide
CID 75974404
N-(3-bromophenyl)-2-(4-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
CID 167998811
N-(3,4-dimethylphenyl)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 11870115
N-(3,4-dimethylphenyl)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 98331724
2-(azepan-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 8895959
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 122278422
(2S)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]piperidine-2-carboxamide
CID 41096237
N-(3,4-dimethylphenyl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide
CID 110686754
2-(3-aminopiperidin-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 61298131
N-(3,4-dimethylphenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119670651
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 2666329
N-(3,4-dimethylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 2622570

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide (CID 75286897) is N-(3,4-dimethylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide is CCCC1=NNC2C(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C3CCCCC3N12.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide?
The InChIKey is ARFOXMFQSIYPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-4-7-19-24-25-21-22(29)26(17-8-5-6-9-18(17)27(19)21)13-20(28)23-16-11-10-14(2)15(3)12-16/h10-12,17-18,21,25H,4-9,13H2,1-3H3,(H,23,28).
What are the key properties of N-(3,4-dimethylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide?
N-(3,4-dimethylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide has a molecular weight of 397.52 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide is sourced from PubChem (CID 75286897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).