[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate

C21H25NO4 — CID 8578548

IUPAC[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate
SMILESCc1ccccc1CCNC(=O)COC(=O)CCCOc1ccccc1
InChIInChI=1S/C21H25NO4/c1-17-8-5-6-9-18(17)13-14-22-20(23)16-26-21(24)12-7-15-25-19-10-3-2-4-11-19/h2-6,8-11H,7,12-16H2,1H3,(H,22,23)
InChIKeyPJBIAXLWYAJDCH-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.06
Rot. Bonds10

About [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate

[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate (PubChem CID 8578548) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate.

Molecular Properties

Compound Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate
PubChem CID8578548
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate
SMILESCc1ccccc1CCNC(=O)COC(=O)CCCOc1ccccc1
InChIInChI=1S/C21H25NO4/c1-17-8-5-6-9-18(17)13-14-22-20(23)16-26-21(24)12-7-15-25-19-10-3-2-4-11-19/h2-6,8-11H,7,12-16H2,1H3,(H,22,23)
InChIKeyPJBIAXLWYAJDCH-UHFFFAOYSA-N
XLogP3.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.06
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-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 8578267
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 7210258
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 8808349
ethyl 4-(3-phenoxypropanoylamino)butanoate
CID 60637552
N-[2-(2-hydroxyphenyl)ethyl]-4-phenoxybutanamide
CID 110605250
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841558
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate
CID 7186295
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 8887137
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-(3,4-dimethylphenyl)acetate
CID 8535763
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 9007647
N-[2-(2-methylphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8549729
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 40678703

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate?
The IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate (CID 8578548) is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate.
What is the SMILES notation for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate?
The canonical SMILES for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate is Cc1ccccc1CCNC(=O)COC(=O)CCCOc1ccccc1.
What is the InChIKey of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate?
The InChIKey is PJBIAXLWYAJDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-17-8-5-6-9-18(17)13-14-22-20(23)16-26-21(24)12-7-15-25-19-10-3-2-4-11-19/h2-6,8-11H,7,12-16H2,1H3,(H,22,23).
What are the key properties of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate?
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate has a molecular weight of 355.43 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate is sourced from PubChem (CID 8578548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).