N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide

C17H15FN4O3 — CID 75373596

IUPACN-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)NCCNc2cccc(F)c2C#N)c1
InChIInChI=1S/C17H15FN4O3/c1-11-5-6-16(22(24)25)12(9-11)17(23)21-8-7-20-15-4-2-3-14(18)13(15)10-19/h2-6,9,20H,7-8H2,1H3,(H,21,23)
InChIKeyZPTJBXHEPZVKBL-UHFFFAOYSA-N
MW342.33 g/mol
LogP2.76
Rot. Bonds6

About N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide

N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide (PubChem CID 75373596) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide
PubChem CID75373596
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)NCCNc2cccc(F)c2C#N)c1
InChIInChI=1S/C17H15FN4O3/c1-11-5-6-16(22(24)25)12(9-11)17(23)21-8-7-20-15-4-2-3-14(18)13(15)10-19/h2-6,9,20H,7-8H2,1H3,(H,21,23)
InChIKeyZPTJBXHEPZVKBL-UHFFFAOYSA-N
XLogP2.76
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide
CID 55753853
2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43778292
5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 36937734
2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide
CID 133271443
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 55972235
2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46655559
N-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide
CID 82993906
N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide
CID 47037739
N-(3-cyanophenyl)-5-methyl-2-nitrobenzamide
CID 65461418
N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
CID 55845123
N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55844623
N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide
CID 103769701

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide?
The IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide (CID 75373596) is N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide?
The canonical SMILES for N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide is Cc1ccc([N+](=O)[O-])c(C(=O)NCCNc2cccc(F)c2C#N)c1.
What is the InChIKey of N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide?
The InChIKey is ZPTJBXHEPZVKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3/c1-11-5-6-16(22(24)25)12(9-11)17(23)21-8-7-20-15-4-2-3-14(18)13(15)10-19/h2-6,9,20H,7-8H2,1H3,(H,21,23).
What are the key properties of N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide?
N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide has a molecular weight of 342.33 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide is sourced from PubChem (CID 75373596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).