N-(4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide

C17H18N2O4 — CID 2791138

IUPACN-(4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C17H18N2O4/c1-11-4-5-12(2)17(13(11)3)23-10-16(20)18-14-6-8-15(9-7-14)19(21)22/h4-9H,10H2,1-3H3,(H,18,20)
InChIKeyBPHDYCFRGIORSA-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.54
Rot. Bonds5

About N-(4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide

N-(4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide (PubChem CID 2791138) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-(4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide
PubChem CID2791138
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-(4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C17H18N2O4/c1-11-4-5-12(2)17(13(11)3)23-10-16(20)18-14-6-8-15(9-7-14)19(21)22/h4-9H,10H2,1-3H3,(H,18,20)
InChIKeyBPHDYCFRGIORSA-UHFFFAOYSA-N
XLogP3.54
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
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-bromo-4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 2791139
2-(3,4-dimethylphenoxy)-N-(4-nitrophenyl)acetamide
CID 4930992
2-(2-methyl-4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 19237183
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
N-(4-methyl-3-nitrophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632419
N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204846
2-aminooxy-N-(4-nitrophenyl)acetamide
CID 159220259
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-nitrophenyl)acetamide
CID 8563514
N-(4-piperidin-1-ylphenyl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 1188926
2-methyl-N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 1295054
2-[(3-methyl-1,2,4-oxadiazol-5-yl)oxy]-N-(4-nitrophenyl)acetamide
CID 56783313
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide?
The IUPAC name of N-(4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide (CID 2791138) is N-(4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide.
What is the SMILES notation for N-(4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide?
The canonical SMILES for N-(4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide is Cc1ccc(C)c(OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of N-(4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide?
The InChIKey is BPHDYCFRGIORSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-4-5-12(2)17(13(11)3)23-10-16(20)18-14-6-8-15(9-7-14)19(21)22/h4-9H,10H2,1-3H3,(H,18,20).
What are the key properties of N-(4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide?
N-(4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide has a molecular weight of 314.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide is sourced from PubChem (CID 2791138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).