butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate

C21H25NO6 — CID 18289886

IUPACbutyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
SMILESCCCCOC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1
InChIInChI=1S/C21H25NO6/c1-4-5-12-27-21(24)15-10-11-18(19(13-15)26-3)28-14-20(23)22-16-8-6-7-9-17(16)25-2/h6-11,13H,4-5,12,14H2,1-3H3,(H,22,23)
InChIKeyWBUJGYHSWWILPP-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.68
Rot. Bonds10

About butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate

butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate (PubChem CID 18289886) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namebutyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
PubChem CID18289886
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Namebutyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
SMILESCCCCOC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1
InChIInChI=1S/C21H25NO6/c1-4-5-12-27-21(24)15-10-11-18(19(13-15)26-3)28-14-20(23)22-16-8-6-7-9-17(16)25-2/h6-11,13H,4-5,12,14H2,1-3H3,(H,22,23)
InChIKeyWBUJGYHSWWILPP-UHFFFAOYSA-N
XLogP3.68
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 32697010
2-(4-methoxyphenoxy)ethyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 25441229
[2-oxo-2-(propylamino)ethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 3375002
2-(4-chlorophenoxy)ethyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 42965688
methyl 3-methoxy-4-[2-oxo-2-(2-propoxyanilino)ethoxy]benzoate
CID 24571020
2-methylpropyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 24518174
[2-(diethylamino)-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 25441337
butyl 3-[[2-(2-methoxyphenoxy)acetyl]amino]benzoate
CID 19165843
(2-cyanophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 27917519
(2,3-difluorophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 55441962
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 25441341
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 55308668

Frequently Asked Questions

What is the IUPAC name of butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate?
The IUPAC name of butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate (CID 18289886) is butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate is CCCCOC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1.
What is the InChIKey of butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate?
The InChIKey is WBUJGYHSWWILPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-4-5-12-27-21(24)15-10-11-18(19(13-15)26-3)28-14-20(23)22-16-8-6-7-9-17(16)25-2/h6-11,13H,4-5,12,14H2,1-3H3,(H,22,23).
What are the key properties of butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate?
butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate has a molecular weight of 387.43 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 18289886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).