butyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate

C21H25NO6 — CID 7984511

IUPACbutyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate
SMILESCCCCOC(=O)c1ccc(OCC(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H25NO6/c1-4-5-12-27-21(24)15-6-9-17(10-7-15)28-14-20(23)22-16-8-11-18(25-2)19(13-16)26-3/h6-11,13H,4-5,12,14H2,1-3H3,(H,22,23)
InChIKeyNRRVLQPQLIOEJV-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.68
Rot. Bonds10

About butyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate

butyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate (PubChem CID 7984511) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is butyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namebutyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate
PubChem CID7984511
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Namebutyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate
SMILESCCCCOC(=O)c1ccc(OCC(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H25NO6/c1-4-5-12-27-21(24)15-6-9-17(10-7-15)28-14-20(23)22-16-8-11-18(25-2)19(13-16)26-3/h6-11,13H,4-5,12,14H2,1-3H3,(H,22,23)
InChIKeyNRRVLQPQLIOEJV-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-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678401
butyl 4-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]benzoate
CID 7894174
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501147
butyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 3537065
butyl 4-[[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]amino]benzoate
CID 35270961
butyl 4-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethoxy]benzoate
CID 7984519
butyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate
CID 7762125
butyl 4-[[2-[3-(3,4-dimethoxyphenyl)propanoyloxy]acetyl]amino]benzoate
CID 29199685
butyl 3-[[2-(2-methoxyphenoxy)acetyl]amino]benzoate
CID 19165843
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate
CID 2607173
2-(4-bromophenoxy)-N-(3,4-dimethoxyphenyl)acetamide
CID 2303718
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate?
The IUPAC name of butyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate (CID 7984511) is butyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for butyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for butyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate is CCCCOC(=O)c1ccc(OCC(=O)Nc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of butyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate?
The InChIKey is NRRVLQPQLIOEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-4-5-12-27-21(24)15-6-9-17(10-7-15)28-14-20(23)22-16-8-11-18(25-2)19(13-16)26-3/h6-11,13H,4-5,12,14H2,1-3H3,(H,22,23).
What are the key properties of butyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate?
butyl 4-[2-(3,4-dimethoxyanilino)-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 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 7984511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).