2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide

C16H24N3O4+ — CID 8900026

IUPAC2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
SMILESCc1cc(NC(=O)C[NH+]2C[C@@H](C)O[C@H](C)C2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H23N3O4/c1-10-5-14(15(19(21)22)6-11(10)2)17-16(20)9-18-7-12(3)23-13(4)8-18/h5-6,12-13H,7-9H2,1-4H3,(H,17,20)/p+1/t12-,13-/m1/s1
InChIKeyJOWGBDYGLIWFIS-CHWSQXEVSA-O
MW322.39 g/mol
LogP0.84
Rot. Bonds4

About 2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide

2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide (PubChem CID 8900026) has the molecular formula C16H24N3O4+ and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
PubChem CID8900026
Molecular FormulaC16H24N3O4+
Molecular Weight322.39 g/mol
Exact Mass322.18
IUPAC Name2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
SMILESCc1cc(NC(=O)C[NH+]2C[C@@H](C)O[C@H](C)C2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H23N3O4/c1-10-5-14(15(19(21)22)6-11(10)2)17-16(20)9-18-7-12(3)23-13(4)8-18/h5-6,12-13H,7-9H2,1-4H3,(H,17,20)/p+1/t12-,13-/m1/s1
InChIKeyJOWGBDYGLIWFIS-CHWSQXEVSA-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

2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2653505
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8520133
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 8903926
N-(4,5-dimethyl-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759540
2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 8896042
3-(cyclopropylamino)-N-(4,5-dimethyl-2-nitrophenyl)propanamide
CID 62098274
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 8930758
N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044
N-(4-chloro-2-fluorophenyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 2474971
N-(2-cyanophenyl)-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 2508609
N-(4,5-dimethyl-2-nitrophenyl)-2-piperidin-4-ylacetamide
CID 62098447
2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8705844

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide (CID 8900026) is 2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide is Cc1cc(NC(=O)C[NH+]2C[C@@H](C)O[C@H](C)C2)c([N+](=O)[O-])cc1C.
What is the InChIKey of 2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The InChIKey is JOWGBDYGLIWFIS-CHWSQXEVSA-O. The full InChI is InChI=1S/C16H23N3O4/c1-10-5-14(15(19(21)22)6-11(10)2)17-16(20)9-18-7-12(3)23-13(4)8-18/h5-6,12-13H,7-9H2,1-4H3,(H,17,20)/p+1/t12-,13-/m1/s1.
What are the key properties of 2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4,5-dimethyl-2-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-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 8900026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).