[2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate

C21H23NO6 — CID 2561869

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1OCC
InChIInChI=1S/C21H23NO6/c1-4-26-18-10-9-16(12-19(18)27-5-2)21(25)28-13-20(24)22-17-8-6-7-15(11-17)14(3)23/h6-12H,4-5,13H2,1-3H3,(H,22,24)
InChIKeyAFTXXURJJMBHQG-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.48
Rot. Bonds9

About [2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate

[2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate (PubChem CID 2561869) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate
PubChem CID2561869
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1OCC
InChIInChI=1S/C21H23NO6/c1-4-26-18-10-9-16(12-19(18)27-5-2)21(25)28-13-20(24)22-17-8-6-7-15(11-17)14(3)23/h6-12H,4-5,13H2,1-3H3,(H,22,24)
InChIKeyAFTXXURJJMBHQG-UHFFFAOYSA-N
XLogP3.48
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904218
[2-(3-acetamidoanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7416051
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 8885391
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(3-acetylanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 8607199
[2-(3,4-diethoxyanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698271
[2-(2-ethoxyanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860693
(2-anilino-2-oxoethyl) 3-acetylbenzoate
CID 46860675
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-ethoxy-4-methoxybenzoate
CID 7903710
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(3-acetylphenoxy)acetate
CID 7903034
[2-(2,6-dichloroanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 7381928
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 30028812

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate (CID 2561869) is [2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1OCC.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate?
The InChIKey is AFTXXURJJMBHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-4-26-18-10-9-16(12-19(18)27-5-2)21(25)28-13-20(24)22-17-8-6-7-15(11-17)14(3)23/h6-12H,4-5,13H2,1-3H3,(H,22,24).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate?
[2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate has a molecular weight of 385.42 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate is sourced from PubChem (CID 2561869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).