[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate

C21H25NO4 — CID 7186295

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)CCCOc2ccccc2)c(C)c1
InChIInChI=1S/C21H25NO4/c1-15-12-16(2)21(17(3)13-15)22-19(23)14-26-20(24)10-7-11-25-18-8-5-4-6-9-18/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3,(H,22,23)
InChIKeyJCQVQYHTPUKHRL-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.95
Rot. Bonds8

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate (PubChem CID 7186295) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate
PubChem CID7186295
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)CCCOc2ccccc2)c(C)c1
InChIInChI=1S/C21H25NO4/c1-15-12-16(2)21(17(3)13-15)22-19(23)14-26-20(24)10-7-11-25-18-8-5-4-6-9-18/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3,(H,22,23)
InChIKeyJCQVQYHTPUKHRL-UHFFFAOYSA-N
XLogP3.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 7199851
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841558
(2-anilino-2-oxoethyl) 4-(4-methylphenoxy)butanoate
CID 7147829
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 7186275
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 7189810
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139489
[2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 2588862
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate
CID 8578548
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(2-ethoxyphenyl)propanoate
CID 7524265
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982127
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7951883
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 2588876

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate (CID 7186295) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate is Cc1cc(C)c(NC(=O)COC(=O)CCCOc2ccccc2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate?
The InChIKey is JCQVQYHTPUKHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-15-12-16(2)21(17(3)13-15)22-19(23)14-26-20(24)10-7-11-25-18-8-5-4-6-9-18/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3,(H,22,23).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate has a molecular weight of 355.43 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate is sourced from PubChem (CID 7186295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).