4-ethoxy-N-(2-ethylphenyl)-3-nitrobenzamide

C17H18N2O4 — CID 2296131

IUPAC4-ethoxy-N-(2-ethylphenyl)-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccccc2CC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-3-12-7-5-6-8-14(12)18-17(20)13-9-10-16(23-4-2)15(11-13)19(21)22/h5-11H,3-4H2,1-2H3,(H,18,20)
InChIKeyIGIXQSJNUINCLJ-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.81
Rot. Bonds6

About 4-ethoxy-N-(2-ethylphenyl)-3-nitrobenzamide

4-ethoxy-N-(2-ethylphenyl)-3-nitrobenzamide (PubChem CID 2296131) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-ethoxy-N-(2-ethylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-(2-ethylphenyl)-3-nitrobenzamide
PubChem CID2296131
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name4-ethoxy-N-(2-ethylphenyl)-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccccc2CC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-3-12-7-5-6-8-14(12)18-17(20)13-9-10-16(23-4-2)15(11-13)19(21)22/h5-11H,3-4H2,1-2H3,(H,18,20)
InChIKeyIGIXQSJNUINCLJ-UHFFFAOYSA-N
XLogP3.81
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(2-ethylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-(2-ethylphenyl)-3-nitrobenzamide (CID 2296131) is 4-ethoxy-N-(2-ethylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-(2-ethylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-(2-ethylphenyl)-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2ccccc2CC)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-(2-ethylphenyl)-3-nitrobenzamide?
The InChIKey is IGIXQSJNUINCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-3-12-7-5-6-8-14(12)18-17(20)13-9-10-16(23-4-2)15(11-13)19(21)22/h5-11H,3-4H2,1-2H3,(H,18,20).
What are the key properties of 4-ethoxy-N-(2-ethylphenyl)-3-nitrobenzamide?
4-ethoxy-N-(2-ethylphenyl)-3-nitrobenzamide has a molecular weight of 314.34 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(2-ethylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 2296131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).