2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide

C18H25N3O3 — CID 6586982

IUPAC2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)C[C@@H]1N[C@H]2CCCC[C@@H]2NC1=O
InChIInChI=1S/C18H25N3O3/c1-2-24-16-10-6-5-9-14(16)20-17(22)11-15-18(23)21-13-8-4-3-7-12(13)19-15/h5-6,9-10,12-13,15,19H,2-4,7-8,11H2,1H3,(H,20,22)(H,21,23)/t12-,13-,15-/m0/s1
InChIKeyXHQDEPANIZFUCC-YDHLFZDLSA-N
MW331.42 g/mol
LogP1.81
Rot. Bonds5

About 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide

2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide (PubChem CID 6586982) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide
PubChem CID6586982
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)C[C@@H]1N[C@H]2CCCC[C@@H]2NC1=O
InChIInChI=1S/C18H25N3O3/c1-2-24-16-10-6-5-9-14(16)20-17(22)11-15-18(23)21-13-8-4-3-7-12(13)19-15/h5-6,9-10,12-13,15,19H,2-4,7-8,11H2,1H3,(H,20,22)(H,21,23)/t12-,13-,15-/m0/s1
InChIKeyXHQDEPANIZFUCC-YDHLFZDLSA-N
XLogP1.81
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide with MolForge

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Related Compounds

2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methylphenyl)acetamide
CID 11883464
2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methylphenyl)acetamide
CID 1214364
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 6586981
2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 124723682
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide
CID 1214361
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CID 124757862
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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide?
The IUPAC name of 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide (CID 6586982) is 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)C[C@@H]1N[C@H]2CCCC[C@@H]2NC1=O.
What is the InChIKey of 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide?
The InChIKey is XHQDEPANIZFUCC-YDHLFZDLSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-2-24-16-10-6-5-9-14(16)20-17(22)11-15-18(23)21-13-8-4-3-7-12(13)19-15/h5-6,9-10,12-13,15,19H,2-4,7-8,11H2,1H3,(H,20,22)(H,21,23)/t12-,13-,15-/m0/s1.
What are the key properties of 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide?
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide has a molecular weight of 331.42 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 6586982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).