[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate

C20H22N2O5 — CID 5078515

IUPAC[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
SMILESCCc1cccc(C)c1NC(=O)C(C)OC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C20H22N2O5/c1-5-15-8-6-7-12(2)18(15)21-19(23)14(4)27-20(24)16-9-10-17(22(25)26)13(3)11-16/h6-11,14H,5H2,1-4H3,(H,21,23)
InChIKeyIHFNQYJWRILMOC-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.96
Rot. Bonds6

About [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate

[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate (PubChem CID 5078515) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
PubChem CID5078515
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
SMILESCCc1cccc(C)c1NC(=O)C(C)OC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C20H22N2O5/c1-5-15-8-6-7-12(2)18(15)21-19(23)14(4)27-20(24)16-9-10-17(22(25)26)13(3)11-16/h6-11,14H,5H2,1-4H3,(H,21,23)
InChIKeyIHFNQYJWRILMOC-UHFFFAOYSA-N
XLogP3.96
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
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-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide
CID 924495
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 23971950
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 4257505
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 46629569
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8629846
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759697
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887168
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678399
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7709544
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630084
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630088
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473861

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate (CID 5078515) is [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate is CCc1cccc(C)c1NC(=O)C(C)OC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
The InChIKey is IHFNQYJWRILMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-5-15-8-6-7-12(2)18(15)21-19(23)14(4)27-20(24)16-9-10-17(22(25)26)13(3)11-16/h6-11,14H,5H2,1-4H3,(H,21,23).
What are the key properties of [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate has a molecular weight of 370.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 5078515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).