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

C18H26N3O3+ — CID 6586981

IUPAC2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)C[C@@H]1[NH2+][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)/p+1/t12-,13-,15-/m0/s1
InChIKeyXHQDEPANIZFUCC-YDHLFZDLSA-O
MW332.42 g/mol
LogP0.79
Rot. Bonds5

About 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

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 (PubChem CID 6586981) has the molecular formula C18H26N3O3+ and a molecular weight of 332.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(2-ethoxyphenyl)acetamide
PubChem CID6586981
Molecular FormulaC18H26N3O3+
Molecular Weight332.42 g/mol
Exact Mass332.20
IUPAC Name2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)C[C@@H]1[NH2+][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)/p+1/t12-,13-,15-/m0/s1
InChIKeyXHQDEPANIZFUCC-YDHLFZDLSA-O
XLogP0.79
TPSA84.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(2-methylphenyl)acetamide
CID 7135812
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
2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 7210338
N-(2-ethoxyphenyl)-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide
CID 17067480
3-(3,5-dioxopyrazolidin-4-yl)-N-(2-ethoxyphenyl)propanamide
CID 110703759
2-(cyclohexylcarbamoylamino)-N-(2-ethoxyphenyl)acetamide
CID 112998805
[2-(2-ethoxyanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 2617314
N-(2-ethoxyphenyl)-2-(1-hydroxycyclopentyl)acetamide
CID 111432228
(3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101775
N-(2-ethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24703621
N-(2-ethoxyphenyl)-2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 93020279
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CID 78457461

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-1-ium-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-1-ium-2-yl]-N-(2-ethoxyphenyl)acetamide (CID 6586981) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccccc1NC(=O)C[C@@H]1[NH2+][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-1-ium-2-yl]-N-(2-ethoxyphenyl)acetamide?
The InChIKey is XHQDEPANIZFUCC-YDHLFZDLSA-O. 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)/p+1/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-1-ium-2-yl]-N-(2-ethoxyphenyl)acetamide?
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 has a molecular weight of 332.42 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 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-1-ium-2-yl]-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 6586981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).