[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(2-ethoxyphenoxy)butanoate

C22H27NO7 — CID 42965974

IUPAC[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(2-ethoxyphenoxy)butanoate
SMILESCCOc1ccccc1OCCCC(=O)OCC(=O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C22H27NO7/c1-4-28-19-8-5-6-9-20(19)29-11-7-10-22(25)30-15-21(24)23-16-12-17(26-2)14-18(13-16)27-3/h5-6,8-9,12-14H,4,7,10-11,15H2,1-3H3,(H,23,24)
InChIKeySLXXROXCFNPGFD-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.44
Rot. Bonds12

About [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(2-ethoxyphenoxy)butanoate

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(2-ethoxyphenoxy)butanoate (PubChem CID 42965974) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(2-ethoxyphenoxy)butanoate.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(2-ethoxyphenoxy)butanoate
PubChem CID42965974
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(2-ethoxyphenoxy)butanoate
SMILESCCOc1ccccc1OCCCC(=O)OCC(=O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C22H27NO7/c1-4-28-19-8-5-6-9-20(19)29-11-7-10-22(25)30-15-21(24)23-16-12-17(26-2)14-18(13-16)27-3/h5-6,8-9,12-14H,4,7,10-11,15H2,1-3H3,(H,23,24)
InChIKeySLXXROXCFNPGFD-UHFFFAOYSA-N
XLogP3.44
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 2588862
[2-(4-fluoroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
CID 7856676
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-(2-hydroxyphenoxy)acetate
CID 23883804
(2-benzamido-2-oxoethyl) 4-(2-ethoxyphenoxy)butanoate
CID 7147638
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 4842334
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
CID 7856589
[2-(4-methoxyanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 2357919
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2544790
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
CID 7856618
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate
CID 7791207
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705523
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 2388095

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(2-ethoxyphenoxy)butanoate?
The IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(2-ethoxyphenoxy)butanoate (CID 42965974) is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(2-ethoxyphenoxy)butanoate.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(2-ethoxyphenoxy)butanoate?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(2-ethoxyphenoxy)butanoate is CCOc1ccccc1OCCCC(=O)OCC(=O)Nc1cc(OC)cc(OC)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(2-ethoxyphenoxy)butanoate?
The InChIKey is SLXXROXCFNPGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7/c1-4-28-19-8-5-6-9-20(19)29-11-7-10-22(25)30-15-21(24)23-16-12-17(26-2)14-18(13-16)27-3/h5-6,8-9,12-14H,4,7,10-11,15H2,1-3H3,(H,23,24).
What are the key properties of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(2-ethoxyphenoxy)butanoate?
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(2-ethoxyphenoxy)butanoate has a molecular weight of 417.46 g/mol, XLogP of 3.44, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(2-ethoxyphenoxy)butanoate is sourced from PubChem (CID 42965974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).