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

C17H16FN3O5 — CID 7719448

IUPACN-[2-(3-fluoroanilino)-2-oxoethyl]-4-methoxy-N-methyl-3-nitrobenzamide
SMILESCOc1ccc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16FN3O5/c1-20(10-16(22)19-13-5-3-4-12(18)9-13)17(23)11-6-7-15(26-2)14(8-11)21(24)25/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyWQHZUPSSKJSXCO-UHFFFAOYSA-N
MW361.33 g/mol
LogP2.45
Rot. Bonds6

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

N-[2-(3-fluoroanilino)-2-oxoethyl]-4-methoxy-N-methyl-3-nitrobenzamide (PubChem CID 7719448) has the molecular formula C17H16FN3O5 and a molecular weight of 361.33 g/mol. Its IUPAC name is N-[2-(3-fluoroanilino)-2-oxoethyl]-4-methoxy-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-fluoroanilino)-2-oxoethyl]-4-methoxy-N-methyl-3-nitrobenzamide
PubChem CID7719448
Molecular FormulaC17H16FN3O5
Molecular Weight361.33 g/mol
Exact Mass361.11
IUPAC NameN-[2-(3-fluoroanilino)-2-oxoethyl]-4-methoxy-N-methyl-3-nitrobenzamide
SMILESCOc1ccc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16FN3O5/c1-20(10-16(22)19-13-5-3-4-12(18)9-13)17(23)11-6-7-15(26-2)14(8-11)21(24)25/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyWQHZUPSSKJSXCO-UHFFFAOYSA-N
XLogP2.45
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 52.45
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-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9392082
N-[2-(3-fluoroanilino)-2-oxoethyl]-2-methoxy-N-methylbenzamide
CID 27794645
N-[2-(3-fluoroanilino)-2-oxoethyl]-4-(methoxymethyl)-N-methylbenzamide
CID 8621107
3,5-difluoro-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbenzamide
CID 9439130
N-[2-(3-fluoroanilino)-2-oxoethyl]-N,3-dimethylbenzamide
CID 7936791
4-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbenzamide
CID 7719433
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-2-(2-nitrophenyl)acetamide
CID 9439693
N-(2-anilino-2-oxoethyl)-3,4-dimethoxy-N-methylbenzamide
CID 46418355
N-[3-(diethylcarbamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 26712704
4-(dimethylamino)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9431432
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide
CID 9441312
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide
CID 9438078

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoroanilino)-2-oxoethyl]-4-methoxy-N-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(3-fluoroanilino)-2-oxoethyl]-4-methoxy-N-methyl-3-nitrobenzamide (CID 7719448) is N-[2-(3-fluoroanilino)-2-oxoethyl]-4-methoxy-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(3-fluoroanilino)-2-oxoethyl]-4-methoxy-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(3-fluoroanilino)-2-oxoethyl]-4-methoxy-N-methyl-3-nitrobenzamide is COc1ccc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(3-fluoroanilino)-2-oxoethyl]-4-methoxy-N-methyl-3-nitrobenzamide?
The InChIKey is WQHZUPSSKJSXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O5/c1-20(10-16(22)19-13-5-3-4-12(18)9-13)17(23)11-6-7-15(26-2)14(8-11)21(24)25/h3-9H,10H2,1-2H3,(H,19,22).
What are the key properties of N-[2-(3-fluoroanilino)-2-oxoethyl]-4-methoxy-N-methyl-3-nitrobenzamide?
N-[2-(3-fluoroanilino)-2-oxoethyl]-4-methoxy-N-methyl-3-nitrobenzamide has a molecular weight of 361.33 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluoroanilino)-2-oxoethyl]-4-methoxy-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 7719448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).