4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide

C17H16FN3O3 — CID 9147384

IUPAC4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C17H16FN3O3/c1-10-2-4-13(9-14(10)18)20-17(22)11-3-7-15(19-12-5-6-12)16(8-11)21(23)24/h2-4,7-9,12,19H,5-6H2,1H3,(H,20,22)
InChIKeyPXDZKOTUUSUKDE-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.87
Rot. Bonds5

About 4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide

4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide (PubChem CID 9147384) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide
PubChem CID9147384
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C17H16FN3O3/c1-10-2-4-13(9-14(10)18)20-17(22)11-3-7-15(19-12-5-6-12)16(8-11)21(23)24/h2-4,7-9,12,19H,5-6H2,1H3,(H,20,22)
InChIKeyPXDZKOTUUSUKDE-UHFFFAOYSA-N
XLogP3.87
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.87
H-Bond Donors ≤ 52
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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Related Compounds

4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 7892893
4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 7923542
4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide
CID 55348491
4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8961424
4-(cyclopropylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 9151199
4-(cyclohexylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2948532
N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 26727779
3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid
CID 120541436
N-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 52719706
4-(cyclopropylamino)-N-(2,5-dichlorophenyl)-3-nitrobenzamide
CID 55335047
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide (CID 9147384) is 4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide is Cc1ccc(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1F.
What is the InChIKey of 4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide?
The InChIKey is PXDZKOTUUSUKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-10-2-4-13(9-14(10)18)20-17(22)11-3-7-15(19-12-5-6-12)16(8-11)21(23)24/h2-4,7-9,12,19H,5-6H2,1H3,(H,20,22).
What are the key properties of 4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide?
4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide has a molecular weight of 329.33 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 9147384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).