N-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide

C18H18N2O5 — CID 18190903

IUPACN-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide
SMILESCCC(=O)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C18H18N2O5/c1-3-17(21)13-7-9-14(10-8-13)25-11-18(22)19-15-5-4-6-16(12(15)2)20(23)24/h4-10H,3,11H2,1-2H3,(H,19,22)
InChIKeyLOVATURWFLXVOI-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.51
Rot. Bonds7

About N-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide

N-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide (PubChem CID 18190903) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide
PubChem CID18190903
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC NameN-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide
SMILESCCC(=O)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C18H18N2O5/c1-3-17(21)13-7-9-14(10-8-13)25-11-18(22)19-15-5-4-6-16(12(15)2)20(23)24/h4-10H,3,11H2,1-2H3,(H,19,22)
InChIKeyLOVATURWFLXVOI-UHFFFAOYSA-N
XLogP3.51
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide
CID 31732776
N-(2-methyl-3-nitrophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632166
2-(3,4-dimethylphenoxy)-N-(2-methyl-3-nitrophenyl)acetamide
CID 2991740
2-[4-[ethyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide
CID 92649068
2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide
CID 3962831
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31655035
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326953
N-naphthalen-1-yl-2-(4-propanoylphenoxy)acetamide
CID 7044052
N-(2-methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 9393928
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide
CID 92649117
N-(4-nitrophenyl)-2-(4-propanoylphenoxy)acetamide
CID 9395370
N-(3-acetamido-2-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 134019200

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide (CID 18190903) is N-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide is CCC(=O)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide?
The InChIKey is LOVATURWFLXVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-3-17(21)13-7-9-14(10-8-13)25-11-18(22)19-15-5-4-6-16(12(15)2)20(23)24/h4-10H,3,11H2,1-2H3,(H,19,22).
What are the key properties of N-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide?
N-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide has a molecular weight of 342.35 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide is sourced from PubChem (CID 18190903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).