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

C15H22N3O4+ — CID 2653505

IUPAC2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+]1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C15H21N3O4/c1-10-4-5-13(18(20)21)6-14(10)16-15(19)9-17-7-11(2)22-12(3)8-17/h4-6,11-12H,7-9H2,1-3H3,(H,16,19)/p+1/t11-,12-/m0/s1
InChIKeyJNLIMDSTFTXPFY-RYUDHWBXSA-O
MW308.36 g/mol
LogP0.53
Rot. Bonds4

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

2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 2653505) has the molecular formula C15H22N3O4+ and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID2653505
Molecular FormulaC15H22N3O4+
Molecular Weight308.36 g/mol
Exact Mass308.16
IUPAC Name2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+]1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C15H21N3O4/c1-10-4-5-13(18(20)21)6-14(10)16-15(19)9-17-7-11(2)22-12(3)8-17/h4-6,11-12H,7-9H2,1-3H3,(H,16,19)/p+1/t11-,12-/m0/s1
InChIKeyJNLIMDSTFTXPFY-RYUDHWBXSA-O
XLogP0.53
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.53
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'}

Analyze 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methyl-5-nitrophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8900026
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8520133
N-(2-methyl-4-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 7409447
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide
CID 8760768
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655611
N-(2-cyanophenyl)-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 2508609
N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-2-phenylacetamide
CID 51161641
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 71627698
N-(2-methyl-5-nitrophenyl)-2-piperidin-4-ylacetamide
CID 61029345

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methyl-5-nitrophenyl)acetamide (CID 2653505) is 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methyl-5-nitrophenyl)acetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+]1C[C@H](C)O[C@@H](C)C1.
What is the InChIKey of 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is JNLIMDSTFTXPFY-RYUDHWBXSA-O. The full InChI is InChI=1S/C15H21N3O4/c1-10-4-5-13(18(20)21)6-14(10)16-15(19)9-17-7-11(2)22-12(3)8-17/h4-6,11-12H,7-9H2,1-3H3,(H,16,19)/p+1/t11-,12-/m0/s1.
What are the key properties of 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methyl-5-nitrophenyl)acetamide?
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 308.36 g/mol, XLogP of 0.53, 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-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 2653505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).