[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate

C21H25NO5 — CID 7796100

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccc(C)cc2C)cc1OCC
InChIInChI=1S/C21H25NO5/c1-5-25-18-10-8-16(12-19(18)26-6-2)22-20(23)13-27-21(24)17-9-7-14(3)11-15(17)4/h7-12H,5-6,13H2,1-4H3,(H,22,23)
InChIKeyGIKNYDQPLVBNIL-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.90
Rot. Bonds8

About [2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate

[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate (PubChem CID 7796100) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
PubChem CID7796100
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccc(C)cc2C)cc1OCC
InChIInChI=1S/C21H25NO5/c1-5-25-18-10-8-16(12-19(18)26-6-2)22-20(23)13-27-21(24)17-9-7-14(3)11-15(17)4/h7-12H,5-6,13H2,1-4H3,(H,22,23)
InChIKeyGIKNYDQPLVBNIL-UHFFFAOYSA-N
XLogP3.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544243
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485668
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487592
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8918544
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386855
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,2,4-trimethylbenzamide
CID 31186182
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796123
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 30028812
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 71905011
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786352
[2-(3,4-diethoxyanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698271
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796041

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate (CID 7796100) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate is CCOc1ccc(NC(=O)COC(=O)c2ccc(C)cc2C)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
The InChIKey is GIKNYDQPLVBNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-5-25-18-10-8-16(12-19(18)26-6-2)22-20(23)13-27-21(24)17-9-7-14(3)11-15(17)4/h7-12H,5-6,13H2,1-4H3,(H,22,23).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate has a molecular weight of 371.43 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate is sourced from PubChem (CID 7796100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).