[2-oxo-2-(2-phenoxyanilino)ethyl] 3-amino-4-methoxybenzoate

C22H20N2O5 — CID 71863645

IUPAC[2-oxo-2-(2-phenoxyanilino)ethyl] 3-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccccc2Oc2ccccc2)cc1N
InChIInChI=1S/C22H20N2O5/c1-27-19-12-11-15(13-17(19)23)22(26)28-14-21(25)24-18-9-5-6-10-20(18)29-16-7-3-2-4-8-16/h2-13H,14,23H2,1H3,(H,24,25)
InChIKeyYEWVMOMMDBFBQZ-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.87
Rot. Bonds7

About [2-oxo-2-(2-phenoxyanilino)ethyl] 3-amino-4-methoxybenzoate

[2-oxo-2-(2-phenoxyanilino)ethyl] 3-amino-4-methoxybenzoate (PubChem CID 71863645) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is [2-oxo-2-(2-phenoxyanilino)ethyl] 3-amino-4-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenoxyanilino)ethyl] 3-amino-4-methoxybenzoate
PubChem CID71863645
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name[2-oxo-2-(2-phenoxyanilino)ethyl] 3-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccccc2Oc2ccccc2)cc1N
InChIInChI=1S/C22H20N2O5/c1-27-19-12-11-15(13-17(19)23)22(26)28-14-21(25)24-18-9-5-6-10-20(18)29-16-7-3-2-4-8-16/h2-13H,14,23H2,1H3,(H,24,25)
InChIKeyYEWVMOMMDBFBQZ-UHFFFAOYSA-N
XLogP3.87
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-phenoxyanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 8702272
[2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988252
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-phenoxybenzoate
CID 7838043
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 4-methoxybenzoate
CID 41174435
[2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53270028
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-phenoxybenzoate
CID 55397543
[2-(2-methoxyanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860686
[2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269959
2-(2-methoxy-4-methylphenoxy)-N-(2-phenoxyphenyl)acetamide
CID 35079349
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269984
[2-(2-benzoylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 7766787
[2-oxo-2-(propylamino)ethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 3375002

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenoxyanilino)ethyl] 3-amino-4-methoxybenzoate?
The IUPAC name of [2-oxo-2-(2-phenoxyanilino)ethyl] 3-amino-4-methoxybenzoate (CID 71863645) is [2-oxo-2-(2-phenoxyanilino)ethyl] 3-amino-4-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2-phenoxyanilino)ethyl] 3-amino-4-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(2-phenoxyanilino)ethyl] 3-amino-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccccc2Oc2ccccc2)cc1N.
What is the InChIKey of [2-oxo-2-(2-phenoxyanilino)ethyl] 3-amino-4-methoxybenzoate?
The InChIKey is YEWVMOMMDBFBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-27-19-12-11-15(13-17(19)23)22(26)28-14-21(25)24-18-9-5-6-10-20(18)29-16-7-3-2-4-8-16/h2-13H,14,23H2,1H3,(H,24,25).
What are the key properties of [2-oxo-2-(2-phenoxyanilino)ethyl] 3-amino-4-methoxybenzoate?
[2-oxo-2-(2-phenoxyanilino)ethyl] 3-amino-4-methoxybenzoate has a molecular weight of 392.41 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenoxyanilino)ethyl] 3-amino-4-methoxybenzoate is sourced from PubChem (CID 71863645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).