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

C18H18N2O5 — CID 2564684

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C18H18N2O5/c1-11-7-12(2)9-14(8-11)19-17(21)10-25-18(22)15-5-4-6-16(13(15)3)20(23)24/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeySQVRZPCYBOZFQO-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.32
Rot. Bonds5

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

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 2564684) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID2564684
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C18H18N2O5/c1-11-7-12(2)9-14(8-11)19-17(21)10-25-18(22)15-5-4-6-16(13(15)3)20(23)24/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeySQVRZPCYBOZFQO-UHFFFAOYSA-N
XLogP3.32
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.32
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

[2-(3,5-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615434
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564235
2-O-[2-(3,5-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505497
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7794851
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-methyl-3-nitrobenzoate
CID 2403003
[2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564337
[2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864342
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564448
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564315
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methoxybenzoate
CID 2715032

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 2564684) is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate is Cc1cc(C)cc(NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2C)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is SQVRZPCYBOZFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-11-7-12(2)9-14(8-11)19-17(21)10-25-18(22)15-5-4-6-16(13(15)3)20(23)24/h4-9H,10H2,1-3H3,(H,19,21).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 342.35 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2564684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).