[2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate

C25H33NO6 — CID 4139968

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2c(CC)cccc2CC)cc(OCC)c1OCC
InChIInChI=1S/C25H33NO6/c1-6-17-12-11-13-18(7-2)23(17)26-22(27)16-32-25(28)19-14-20(29-8-3)24(31-10-5)21(15-19)30-9-4/h11-15H,6-10,16H2,1-5H3,(H,26,27)
InChIKeyAXRLTEGLMGAIAP-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.80
Rot. Bonds12

About [2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate

[2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate (PubChem CID 4139968) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate
PubChem CID4139968
Molecular FormulaC25H33NO6
Molecular Weight443.54 g/mol
Exact Mass443.23
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2c(CC)cccc2CC)cc(OCC)c1OCC
InChIInChI=1S/C25H33NO6/c1-6-17-12-11-13-18(7-2)23(17)26-22(27)16-32-25(28)19-14-20(29-8-3)24(31-10-5)21(15-19)30-9-4/h11-15H,6-10,16H2,1-5H3,(H,26,27)
InChIKeyAXRLTEGLMGAIAP-UHFFFAOYSA-N
XLogP4.80
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 40823928
[2-(ethylamino)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 2505134
[2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774320
[2-(2,6-diethylanilino)-2-oxoethyl] quinoxaline-6-carboxylate
CID 40991554
[2-(2,6-dichloroanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 7381928
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 50929498
(2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate
CID 2363630
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate
CID 7860421
[2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 42964839
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 7860383
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796481
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753193

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate (CID 4139968) is [2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)OCC(=O)Nc2c(CC)cccc2CC)cc(OCC)c1OCC.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate?
The InChIKey is AXRLTEGLMGAIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO6/c1-6-17-12-11-13-18(7-2)23(17)26-22(27)16-32-25(28)19-14-20(29-8-3)24(31-10-5)21(15-19)30-9-4/h11-15H,6-10,16H2,1-5H3,(H,26,27).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate?
[2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate has a molecular weight of 443.54 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate is sourced from PubChem (CID 4139968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).