[5-(2-acetamidoethyl)-2-ethyl-4-methoxyphenyl] acetate

C15H21NO4 — CID 91751232

IUPAC[5-(2-acetamidoethyl)-2-ethyl-4-methoxyphenyl] acetate
SMILESCCc1cc(OC)c(CCNC(C)=O)cc1OC(C)=O
InChIInChI=1S/C15H21NO4/c1-5-12-8-14(19-4)13(6-7-16-10(2)17)9-15(12)20-11(3)18/h8-9H,5-7H2,1-4H3,(H,16,17)
InChIKeyWKATUUYRHZTMMY-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.86
Rot. Bonds6

About [5-(2-acetamidoethyl)-2-ethyl-4-methoxyphenyl] acetate

[5-(2-acetamidoethyl)-2-ethyl-4-methoxyphenyl] acetate (PubChem CID 91751232) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is [5-(2-acetamidoethyl)-2-ethyl-4-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-(2-acetamidoethyl)-2-ethyl-4-methoxyphenyl] acetate
PubChem CID91751232
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name[5-(2-acetamidoethyl)-2-ethyl-4-methoxyphenyl] acetate
SMILESCCc1cc(OC)c(CCNC(C)=O)cc1OC(C)=O
InChIInChI=1S/C15H21NO4/c1-5-12-8-14(19-4)13(6-7-16-10(2)17)9-15(12)20-11(3)18/h8-9H,5-7H2,1-4H3,(H,16,17)
InChIKeyWKATUUYRHZTMMY-UHFFFAOYSA-N
XLogP1.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide
CID 86043168
[5-ethyl-4-methoxy-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate
CID 91740311
[5-(2-acetamidoethyl)-4-(18F)fluoro-2-methylphenyl] acetate
CID 158145982
1-[4-(2-acetamidoethyl)-2,5-dimethoxyphenyl]ethyl propanoate
CID 91731465
N-[2-(2-ethenyl-4,5-dimethoxyphenyl)ethyl]acetamide
CID 15381971
1-methyl-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 115169404
2-(2-methoxy-4,5-dimethylphenyl)ethylcarbamic acid
CID 115171106
N-[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl]acetamide
CID 110788808
1-(2,6-diethylphenyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 113217295
N-[2-(2,5-dimethoxy-4-methylphenyl)ethyl]-2-hydroxyacetamide
CID 115140079
N-[2-(4,5-dimethoxy-1-oxo-1λ4,2,3-benzotrithiol-7-yl)ethyl]acetamide
CID 11724398
N-[2-(8-ethyl-7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 22912546

Frequently Asked Questions

What is the IUPAC name of [5-(2-acetamidoethyl)-2-ethyl-4-methoxyphenyl] acetate?
The IUPAC name of [5-(2-acetamidoethyl)-2-ethyl-4-methoxyphenyl] acetate (CID 91751232) is [5-(2-acetamidoethyl)-2-ethyl-4-methoxyphenyl] acetate.
What is the SMILES notation for [5-(2-acetamidoethyl)-2-ethyl-4-methoxyphenyl] acetate?
The canonical SMILES for [5-(2-acetamidoethyl)-2-ethyl-4-methoxyphenyl] acetate is CCc1cc(OC)c(CCNC(C)=O)cc1OC(C)=O.
What is the InChIKey of [5-(2-acetamidoethyl)-2-ethyl-4-methoxyphenyl] acetate?
The InChIKey is WKATUUYRHZTMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-5-12-8-14(19-4)13(6-7-16-10(2)17)9-15(12)20-11(3)18/h8-9H,5-7H2,1-4H3,(H,16,17).
What are the key properties of [5-(2-acetamidoethyl)-2-ethyl-4-methoxyphenyl] acetate?
[5-(2-acetamidoethyl)-2-ethyl-4-methoxyphenyl] acetate has a molecular weight of 279.34 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-acetamidoethyl)-2-ethyl-4-methoxyphenyl] acetate is sourced from PubChem (CID 91751232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).