[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate

C21H24N2O6 — CID 8731416

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
SMILESCCOc1ccccc1CCC(=O)OCC(=O)Nc1c([N+](=O)[O-])ccc(C)c1C
InChIInChI=1S/C21H24N2O6/c1-4-28-18-8-6-5-7-16(18)10-12-20(25)29-13-19(24)22-21-15(3)14(2)9-11-17(21)23(26)27/h5-9,11H,4,10,12-13H2,1-3H3,(H,22,24)
InChIKeyCHHRMLUHVBPEQP-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.72
Rot. Bonds9

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate (PubChem CID 8731416) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
PubChem CID8731416
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
SMILESCCOc1ccccc1CCC(=O)OCC(=O)Nc1c([N+](=O)[O-])ccc(C)c1C
InChIInChI=1S/C21H24N2O6/c1-4-28-18-8-6-5-7-16(18)10-12-20(25)29-13-19(24)22-21-15(3)14(2)9-11-17(21)23(26)27/h5-9,11H,4,10,12-13H2,1-3H3,(H,22,24)
InChIKeyCHHRMLUHVBPEQP-UHFFFAOYSA-N
XLogP3.72
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.72
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-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844454
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(2-ethoxyphenyl)propanoate
CID 7524265
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8631755
2-(2-chlorophenoxy)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 7815730
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7146976
N-(2,3-dimethyl-6-nitrophenyl)-2-(2-formylphenoxy)acetamide
CID 7762574
[2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524361
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846550
[2-(3-methylanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 7523992
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 7524394
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 7524036
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7775989

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate (CID 8731416) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate is CCOc1ccccc1CCC(=O)OCC(=O)Nc1c([N+](=O)[O-])ccc(C)c1C.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate?
The InChIKey is CHHRMLUHVBPEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-4-28-18-8-6-5-7-16(18)10-12-20(25)29-13-19(24)22-21-15(3)14(2)9-11-17(21)23(26)27/h5-9,11H,4,10,12-13H2,1-3H3,(H,22,24).
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate has a molecular weight of 400.43 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate is sourced from PubChem (CID 8731416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).