N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide

C18H19N3O4 — CID 133288010

IUPACN-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCNc2ccc(C(C)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O4/c1-12(22)15-5-8-17(18(11-15)21(24)25)19-10-9-14-3-6-16(7-4-14)20-13(2)23/h3-8,11,19H,9-10H2,1-2H3,(H,20,23)
InChIKeyRRDPFLFWQUMKCT-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.41
Rot. Bonds7

About N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide

N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide (PubChem CID 133288010) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide
PubChem CID133288010
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC NameN-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCNc2ccc(C(C)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O4/c1-12(22)15-5-8-17(18(11-15)21(24)25)19-10-9-14-3-6-16(7-4-14)20-13(2)23/h3-8,11,19H,9-10H2,1-2H3,(H,20,23)
InChIKeyRRDPFLFWQUMKCT-UHFFFAOYSA-N
XLogP3.41
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide
CID 133287924
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
N-[(4-acetamidophenyl)methyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 24628947
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate
CID 126455332
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzamide
CID 9311170
1-[3-nitro-4-[2-(1,3,4-thiadiazol-2-yl)ethylamino]phenyl]ethanone
CID 136574441
1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone
CID 18125409
N-(4-ethylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826267
1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone
CID 26437143
1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone
CID 37104641

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide (CID 133288010) is N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide is CC(=O)Nc1ccc(CCNc2ccc(C(C)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide?
The InChIKey is RRDPFLFWQUMKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-12(22)15-5-8-17(18(11-15)21(24)25)19-10-9-14-3-6-16(7-4-14)20-13(2)23/h3-8,11,19H,9-10H2,1-2H3,(H,20,23).
What are the key properties of N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide?
N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide has a molecular weight of 341.37 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide is sourced from PubChem (CID 133288010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).