[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-phenoxybutanoate

C21H25NO5 — CID 55304647

IUPAC[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-phenoxybutanoate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)CCCOc2ccccc2)cc1
InChIInChI=1S/C21H25NO5/c1-22(15-17-10-12-18(25-2)13-11-17)20(23)16-27-21(24)9-6-14-26-19-7-4-3-5-8-19/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3
InChIKeyLFZARAWFJWMRAB-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.06
Rot. Bonds10

About [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-phenoxybutanoate

[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-phenoxybutanoate (PubChem CID 55304647) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-phenoxybutanoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-phenoxybutanoate
PubChem CID55304647
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-phenoxybutanoate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)CCCOc2ccccc2)cc1
InChIInChI=1S/C21H25NO5/c1-22(15-17-10-12-18(25-2)13-11-17)20(23)16-27-21(24)9-6-14-26-19-7-4-3-5-8-19/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3
InChIKeyLFZARAWFJWMRAB-UHFFFAOYSA-N
XLogP3.06
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 2381043
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 55402769
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-phenoxypropanoate
CID 55358100
N-[(4-fluorophenyl)methyl]-N-methyl-4-phenoxybutanamide
CID 78770382
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 55306615
[2-(N-ethylanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 2375807
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 7210258
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 55374003
3-(4-aminophenoxy)-N-benzyl-N-methylpropanamide
CID 61089874
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 55325072
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 2534565
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-phenylacetate
CID 55319362

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-phenoxybutanoate?
The IUPAC name of [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-phenoxybutanoate (CID 55304647) is [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-phenoxybutanoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-phenoxybutanoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-phenoxybutanoate is COc1ccc(CN(C)C(=O)COC(=O)CCCOc2ccccc2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-phenoxybutanoate?
The InChIKey is LFZARAWFJWMRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-22(15-17-10-12-18(25-2)13-11-17)20(23)16-27-21(24)9-6-14-26-19-7-4-3-5-8-19/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3.
What are the key properties of [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-phenoxybutanoate?
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-phenoxybutanoate has a molecular weight of 371.43 g/mol, XLogP of 3.06, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-phenoxybutanoate is sourced from PubChem (CID 55304647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).