2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(3-nitrophenyl)acetamide

C17H17FN4O4 — CID 2549212

IUPAC2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(3-nitrophenyl)acetamide
SMILESCN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17FN4O4/c1-21(10-16(23)19-13-5-2-4-12(18)8-13)11-17(24)20-14-6-3-7-15(9-14)22(25)26/h2-9H,10-11H2,1H3,(H,19,23)(H,20,24)
InChIKeyQQTDZEPCLZYBES-UHFFFAOYSA-N
MW360.35 g/mol
LogP2.24
Rot. Bonds7

About 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(3-nitrophenyl)acetamide

2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(3-nitrophenyl)acetamide (PubChem CID 2549212) has the molecular formula C17H17FN4O4 and a molecular weight of 360.35 g/mol. Its IUPAC name is 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(3-nitrophenyl)acetamide
PubChem CID2549212
Molecular FormulaC17H17FN4O4
Molecular Weight360.35 g/mol
Exact Mass360.12
IUPAC Name2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(3-nitrophenyl)acetamide
SMILESCN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17FN4O4/c1-21(10-16(23)19-13-5-2-4-12(18)8-13)11-17(24)20-14-6-3-7-15(9-14)22(25)26/h2-9H,10-11H2,1H3,(H,19,23)(H,20,24)
InChIKeyQQTDZEPCLZYBES-UHFFFAOYSA-N
XLogP2.24
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(3-nitrophenyl)acetamide (CID 2549212) is 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(3-nitrophenyl)acetamide is CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(3-nitrophenyl)acetamide?
The InChIKey is QQTDZEPCLZYBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O4/c1-21(10-16(23)19-13-5-2-4-12(18)8-13)11-17(24)20-14-6-3-7-15(9-14)22(25)26/h2-9H,10-11H2,1H3,(H,19,23)(H,20,24).
What are the key properties of 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(3-nitrophenyl)acetamide?
2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(3-nitrophenyl)acetamide has a molecular weight of 360.35 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 2549212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).