N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide

C18H19N3O4 — CID 2674902

IUPACN-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide
SMILESCCc1ccccc1NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O4/c1-2-13-5-3-4-6-16(13)20-17(22)11-12-19-18(23)14-7-9-15(10-8-14)21(24)25/h3-10H,2,11-12H2,1H3,(H,19,23)(H,20,22)
InChIKeyXZKMOKVZUZFZTP-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.92
Rot. Bonds7

About N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide

N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide (PubChem CID 2674902) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide
PubChem CID2674902
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC NameN-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide
SMILESCCc1ccccc1NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O4/c1-2-13-5-3-4-6-16(13)20-17(22)11-12-19-18(23)14-7-9-15(10-8-14)21(24)25/h3-10H,2,11-12H2,1H3,(H,19,23)(H,20,22)
InChIKeyXZKMOKVZUZFZTP-UHFFFAOYSA-N
XLogP2.92
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.92
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-(2-nitroanilino)-3-oxopropyl]benzamide
CID 62707198
N-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 7751857
N-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide
CID 4794523
N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2598747
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid
CID 119171145
N-[2-(bromomethyl)phenyl]-4-nitrobenzamide
CID 114309682
4-nitro-N-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]benzamide
CID 9301414
4-nitro-N-[3-oxo-3-(2-phenylpropylamino)propyl]benzamide
CID 18159360
N-[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 7977380
4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide
CID 9482968
N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2665844

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide (CID 2674902) is N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide is CCc1ccccc1NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is XZKMOKVZUZFZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-2-13-5-3-4-6-16(13)20-17(22)11-12-19-18(23)14-7-9-15(10-8-14)21(24)25/h3-10H,2,11-12H2,1H3,(H,19,23)(H,20,22).
What are the key properties of N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide?
N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 341.37 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide is sourced from PubChem (CID 2674902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).