4-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide

C18H18FN3O5 — CID 9392082

IUPAC4-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18FN3O5/c1-3-27-16-8-7-12(9-15(16)22(25)26)18(24)21(2)11-17(23)20-14-6-4-5-13(19)10-14/h4-10H,3,11H2,1-2H3,(H,20,23)
InChIKeyKXJFOAKVBXPLNN-UHFFFAOYSA-N
MW375.36 g/mol
LogP2.84
Rot. Bonds7

About 4-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide

4-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide (PubChem CID 9392082) has the molecular formula C18H18FN3O5 and a molecular weight of 375.36 g/mol. Its IUPAC name is 4-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
PubChem CID9392082
Molecular FormulaC18H18FN3O5
Molecular Weight375.36 g/mol
Exact Mass375.12
IUPAC Name4-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18FN3O5/c1-3-27-16-8-7-12(9-15(16)22(25)26)18(24)21(2)11-17(23)20-14-6-4-5-13(19)10-14/h4-10H,3,11H2,1-2H3,(H,20,23)
InChIKeyKXJFOAKVBXPLNN-UHFFFAOYSA-N
XLogP2.84
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 52.84
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

N-[2-(3-fluoroanilino)-2-oxoethyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 7719448
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 24978698
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-2-(2-nitrophenyl)acetamide
CID 9439693
3,5-difluoro-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbenzamide
CID 9439130
4-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbenzamide
CID 7719433
N-[2-(3-fluoroanilino)-2-oxoethyl]-N,3-dimethylbenzamide
CID 7936791
3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835265
N-[2-(3-fluoroanilino)-2-oxoethyl]-4-(methoxymethyl)-N-methylbenzamide
CID 8621107
4-(2-ethoxyphenoxy)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide
CID 7719430
4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 46554944
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide
CID 9441312
N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide
CID 9392336

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide (CID 9392082) is 4-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide is CCOc1ccc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide?
The InChIKey is KXJFOAKVBXPLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O5/c1-3-27-16-8-7-12(9-15(16)22(25)26)18(24)21(2)11-17(23)20-14-6-4-5-13(19)10-14/h4-10H,3,11H2,1-2H3,(H,20,23).
What are the key properties of 4-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide?
4-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide has a molecular weight of 375.36 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 9392082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).