[1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate

C19H20N2O6 — CID 46809257

IUPAC[1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OC(C)C(=O)Nc2cccc(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O6/c1-4-26-17-9-8-14(11-16(17)21(24)25)19(23)27-13(3)18(22)20-15-7-5-6-12(2)10-15/h5-11,13H,4H2,1-3H3,(H,20,22)
InChIKeyLBGNLTHIWUGOJM-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.49
Rot. Bonds7

About [1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate

[1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate (PubChem CID 46809257) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is [1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
PubChem CID46809257
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name[1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OC(C)C(=O)Nc2cccc(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O6/c1-4-26-17-9-8-14(11-16(17)21(24)25)19(23)27-13(3)18(22)20-15-7-5-6-12(2)10-15/h5-11,13H,4H2,1-3H3,(H,20,22)
InChIKeyLBGNLTHIWUGOJM-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
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

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389044
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473861
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811489
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306389
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781535
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306412
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 55362007
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306209
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389182
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 8973123
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 8973121
(2R)-2-(4-methyl-2-nitrophenoxy)-N-(3-methylphenyl)propanamide
CID 8562253

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate?
The IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate (CID 46809257) is [1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for [1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for [1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)OC(C)C(=O)Nc2cccc(C)c2)cc1[N+](=O)[O-].
What is the InChIKey of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate?
The InChIKey is LBGNLTHIWUGOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-4-26-17-9-8-14(11-16(17)21(24)25)19(23)27-13(3)18(22)20-15-7-5-6-12(2)10-15/h5-11,13H,4H2,1-3H3,(H,20,22).
What are the key properties of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate?
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate has a molecular weight of 372.38 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 46809257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).