3-[(2-ethylanilino)methyl]-N-(3-fluoro-4-nitrophenyl)benzamide

C22H20FN3O3 — CID 84554658

IUPAC3-[(2-ethylanilino)methyl]-N-(3-fluoro-4-nitrophenyl)benzamide
SMILESCCc1ccccc1NCc1cccc(C(=O)Nc2ccc([N+](=O)[O-])c(F)c2)c1
InChIInChI=1S/C22H20FN3O3/c1-2-16-7-3-4-9-20(16)24-14-15-6-5-8-17(12-15)22(27)25-18-10-11-21(26(28)29)19(23)13-18/h3-13,24H,2,14H2,1H3,(H,25,27)
InChIKeyGICQXSMXLGUMKU-UHFFFAOYSA-N
MW393.42 g/mol
LogP5.16
Rot. Bonds7

About 3-[(2-ethylanilino)methyl]-N-(3-fluoro-4-nitrophenyl)benzamide

3-[(2-ethylanilino)methyl]-N-(3-fluoro-4-nitrophenyl)benzamide (PubChem CID 84554658) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-[(2-ethylanilino)methyl]-N-(3-fluoro-4-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-[(2-ethylanilino)methyl]-N-(3-fluoro-4-nitrophenyl)benzamide
PubChem CID84554658
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name3-[(2-ethylanilino)methyl]-N-(3-fluoro-4-nitrophenyl)benzamide
SMILESCCc1ccccc1NCc1cccc(C(=O)Nc2ccc([N+](=O)[O-])c(F)c2)c1
InChIInChI=1S/C22H20FN3O3/c1-2-16-7-3-4-9-20(16)24-14-15-6-5-8-17(12-15)22(27)25-18-10-11-21(26(28)29)19(23)13-18/h3-13,24H,2,14H2,1H3,(H,25,27)
InChIKeyGICQXSMXLGUMKU-UHFFFAOYSA-N
XLogP5.16
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.42
LogP ≤ 55.16
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

N-(3-bromophenyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84554489
N-(3-acetamidophenyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84554547
3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid
CID 84554499
3-[(2-ethylanilino)methyl]-N-(4-sulfamoylphenyl)benzamide
CID 84554523
methyl 4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate
CID 84554562
[4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]phenyl] thiocyanate
CID 84554554
butyl 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate
CID 84554578
N-(2,5-dimethylphenyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84554469
4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide
CID 9412693
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43764592
3-(chloromethyl)-N-(4-fluoro-3-nitrophenyl)benzamide
CID 43346938
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-ethylanilino)methyl]benzamide
CID 84554495

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylanilino)methyl]-N-(3-fluoro-4-nitrophenyl)benzamide?
The IUPAC name of 3-[(2-ethylanilino)methyl]-N-(3-fluoro-4-nitrophenyl)benzamide (CID 84554658) is 3-[(2-ethylanilino)methyl]-N-(3-fluoro-4-nitrophenyl)benzamide.
What is the SMILES notation for 3-[(2-ethylanilino)methyl]-N-(3-fluoro-4-nitrophenyl)benzamide?
The canonical SMILES for 3-[(2-ethylanilino)methyl]-N-(3-fluoro-4-nitrophenyl)benzamide is CCc1ccccc1NCc1cccc(C(=O)Nc2ccc([N+](=O)[O-])c(F)c2)c1.
What is the InChIKey of 3-[(2-ethylanilino)methyl]-N-(3-fluoro-4-nitrophenyl)benzamide?
The InChIKey is GICQXSMXLGUMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-2-16-7-3-4-9-20(16)24-14-15-6-5-8-17(12-15)22(27)25-18-10-11-21(26(28)29)19(23)13-18/h3-13,24H,2,14H2,1H3,(H,25,27).
What are the key properties of 3-[(2-ethylanilino)methyl]-N-(3-fluoro-4-nitrophenyl)benzamide?
3-[(2-ethylanilino)methyl]-N-(3-fluoro-4-nitrophenyl)benzamide has a molecular weight of 393.42 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylanilino)methyl]-N-(3-fluoro-4-nitrophenyl)benzamide is sourced from PubChem (CID 84554658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).