[2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate

C19H21NO5 — CID 2588862

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate
SMILESCOc1cccc(NC(=O)COC(=O)CCCOc2ccccc2)c1
InChIInChI=1S/C19H21NO5/c1-23-17-10-5-7-15(13-17)20-18(21)14-25-19(22)11-6-12-24-16-8-3-2-4-9-16/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,20,21)
InChIKeyOQHBADDYJCQJEP-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.04
Rot. Bonds9

About [2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate

[2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate (PubChem CID 2588862) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate
PubChem CID2588862
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate
SMILESCOc1cccc(NC(=O)COC(=O)CCCOc2ccccc2)c1
InChIInChI=1S/C19H21NO5/c1-23-17-10-5-7-15(13-17)20-18(21)14-25-19(22)11-6-12-24-16-8-3-2-4-9-16/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,20,21)
InChIKeyOQHBADDYJCQJEP-UHFFFAOYSA-N
XLogP3.04
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2590569
(2-anilino-2-oxoethyl) 4-(4-methylphenoxy)butanoate
CID 7147829
[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191781
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-methylphenoxy)acetate
CID 35778947
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(2-ethoxyphenoxy)butanoate
CID 42965974
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147989
[2-(3-methoxyanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227947
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2357826
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147366
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 7729363
[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212127
[2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate
CID 17261857

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate (CID 2588862) is [2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate is COc1cccc(NC(=O)COC(=O)CCCOc2ccccc2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate?
The InChIKey is OQHBADDYJCQJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-23-17-10-5-7-15(13-17)20-18(21)14-25-19(22)11-6-12-24-16-8-3-2-4-9-16/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,20,21).
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate?
[2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate has a molecular weight of 343.38 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate is sourced from PubChem (CID 2588862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).