2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide

C16H24N3O4+ — CID 8520133

IUPAC2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH+]2C[C@H](C)O[C@@H](C)C2)c1C
InChIInChI=1S/C16H23N3O4/c1-10-5-6-14(19(21)22)16(13(10)4)17-15(20)9-18-7-11(2)23-12(3)8-18/h5-6,11-12H,7-9H2,1-4H3,(H,17,20)/p+1/t11-,12-/m0/s1
InChIKeyMQGIHRIBMICVRM-RYUDHWBXSA-O
MW322.39 g/mol
LogP0.84
Rot. Bonds4

About 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide

2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide (PubChem CID 8520133) has the molecular formula C16H24N3O4+ and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
PubChem CID8520133
Molecular FormulaC16H24N3O4+
Molecular Weight322.39 g/mol
Exact Mass322.18
IUPAC Name2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH+]2C[C@H](C)O[C@@H](C)C2)c1C
InChIInChI=1S/C16H23N3O4/c1-10-5-6-14(19(21)22)16(13(10)4)17-15(20)9-18-7-11(2)23-12(3)8-18/h5-6,11-12H,7-9H2,1-4H3,(H,17,20)/p+1/t11-,12-/m0/s1
InChIKeyMQGIHRIBMICVRM-RYUDHWBXSA-O
XLogP0.84
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8520284
2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8550084
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2653505
2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8900026
methyl 1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8555384
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11931483
2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 2653132
2-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 8899231
N-(2-methyl-6-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 8903623
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 7951960
N-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8974960

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
The IUPAC name of 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide (CID 8520133) is 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide is Cc1ccc([N+](=O)[O-])c(NC(=O)C[NH+]2C[C@H](C)O[C@@H](C)C2)c1C.
What is the InChIKey of 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
The InChIKey is MQGIHRIBMICVRM-RYUDHWBXSA-O. The full InChI is InChI=1S/C16H23N3O4/c1-10-5-6-14(19(21)22)16(13(10)4)17-15(20)9-18-7-11(2)23-12(3)8-18/h5-6,11-12H,7-9H2,1-4H3,(H,17,20)/p+1/t11-,12-/m0/s1.
What are the key properties of 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide has a molecular weight of 322.39 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide is sourced from PubChem (CID 8520133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).