[2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate

C19H20N2O6 — CID 9390137

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O6/c1-4-26-17-6-5-14(10-16(17)21(24)25)19(23)27-11-18(22)20-15-8-12(2)7-13(3)9-15/h5-10H,4,11H2,1-3H3,(H,20,22)
InChIKeyNAANYEWMFSJECF-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.41
Rot. Bonds7

About [2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate

[2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate (PubChem CID 9390137) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
PubChem CID9390137
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O6/c1-4-26-17-6-5-14(10-16(17)21(24)25)19(23)27-11-18(22)20-15-8-12(2)7-13(3)9-15/h5-10H,4,11H2,1-3H3,(H,20,22)
InChIKeyNAANYEWMFSJECF-UHFFFAOYSA-N
XLogP3.41
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-ethoxy-3-nitrobenzoate
CID 9390533
[2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390119
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388457
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 39752417
[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781677
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390600
[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390776
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561767
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903841
methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate
CID 30122444
2-(4-chloro-2-nitrophenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 7991036
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate (CID 9390137) is [2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The InChIKey is NAANYEWMFSJECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-4-26-17-6-5-14(10-16(17)21(24)25)19(23)27-11-18(22)20-15-8-12(2)7-13(3)9-15/h5-10H,4,11H2,1-3H3,(H,20,22).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate has a molecular weight of 372.38 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 9390137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).