2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide

C22H21N3O3 — CID 8839306

IUPAC2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide
SMILESCCc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C22H21N3O3/c1-2-17-10-6-7-11-20(17)24-22(26)19-14-18(25(27)28)12-13-21(19)23-15-16-8-4-3-5-9-16/h3-14,23H,2,15H2,1H3,(H,24,26)
InChIKeyFAHXCYNJXNTWLN-UHFFFAOYSA-N
MW375.43 g/mol
LogP5.02
Rot. Bonds7

About 2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide

2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide (PubChem CID 8839306) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide
PubChem CID8839306
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide
SMILESCCc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C22H21N3O3/c1-2-17-10-6-7-11-20(17)24-22(26)19-14-18(25(27)28)12-13-21(19)23-15-16-8-4-3-5-9-16/h3-14,23H,2,15H2,1H3,(H,24,26)
InChIKeyFAHXCYNJXNTWLN-UHFFFAOYSA-N
XLogP5.02
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.43
LogP ≤ 55.02
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

2-amino-N-(2-ethylphenyl)-5-nitrobenzamide
CID 62059857
N-(2-ethylphenyl)-2,4-dinitrobenzamide
CID 4582085
2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide
CID 7551323
2-(benzylamino)-N-[(4-chlorophenyl)methyl]-5-nitrobenzamide
CID 3296543
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 25334206
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 29192580
2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
CID 60661537
1-(2-ethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea
CID 21184795
[2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7878810
[(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 7878830
N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfonylbenzamide
CID 1310421
N-benzyl-2-methyl-4-nitroaniline
CID 2851650

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide?
The IUPAC name of 2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide (CID 8839306) is 2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide.
What is the SMILES notation for 2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide?
The canonical SMILES for 2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide is CCc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide?
The InChIKey is FAHXCYNJXNTWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-2-17-10-6-7-11-20(17)24-22(26)19-14-18(25(27)28)12-13-21(19)23-15-16-8-4-3-5-9-16/h3-14,23H,2,15H2,1H3,(H,24,26).
What are the key properties of 2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide?
2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide has a molecular weight of 375.43 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide is sourced from PubChem (CID 8839306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).