[1-(3-methylphenyl)-2-(2-morpholin-4-ylethoxy)ethyl] acetate

C17H25NO4 — CID 3076618

IUPAC[1-(3-methylphenyl)-2-(2-morpholin-4-ylethoxy)ethyl] acetate
SMILESCC(=O)OC(COCCN1CCOCC1)c1cccc(C)c1
InChIInChI=1S/C17H25NO4/c1-14-4-3-5-16(12-14)17(22-15(2)19)13-21-11-8-18-6-9-20-10-7-18/h3-5,12,17H,6-11,13H2,1-2H3
InChIKeyJAIOLZALHYEOJT-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.95
Rot. Bonds7

About [1-(3-methylphenyl)-2-(2-morpholin-4-ylethoxy)ethyl] acetate

[1-(3-methylphenyl)-2-(2-morpholin-4-ylethoxy)ethyl] acetate (PubChem CID 3076618) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is [1-(3-methylphenyl)-2-(2-morpholin-4-ylethoxy)ethyl] acetate.

Molecular Properties

Compound Name[1-(3-methylphenyl)-2-(2-morpholin-4-ylethoxy)ethyl] acetate
PubChem CID3076618
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name[1-(3-methylphenyl)-2-(2-morpholin-4-ylethoxy)ethyl] acetate
SMILESCC(=O)OC(COCCN1CCOCC1)c1cccc(C)c1
InChIInChI=1S/C17H25NO4/c1-14-4-3-5-16(12-14)17(22-15(2)19)13-21-11-8-18-6-9-20-10-7-18/h3-5,12,17H,6-11,13H2,1-2H3
InChIKeyJAIOLZALHYEOJT-UHFFFAOYSA-N
XLogP1.95
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.95
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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Frequently Asked Questions

What is the IUPAC name of [1-(3-methylphenyl)-2-(2-morpholin-4-ylethoxy)ethyl] acetate?
The IUPAC name of [1-(3-methylphenyl)-2-(2-morpholin-4-ylethoxy)ethyl] acetate (CID 3076618) is [1-(3-methylphenyl)-2-(2-morpholin-4-ylethoxy)ethyl] acetate.
What is the SMILES notation for [1-(3-methylphenyl)-2-(2-morpholin-4-ylethoxy)ethyl] acetate?
The canonical SMILES for [1-(3-methylphenyl)-2-(2-morpholin-4-ylethoxy)ethyl] acetate is CC(=O)OC(COCCN1CCOCC1)c1cccc(C)c1.
What is the InChIKey of [1-(3-methylphenyl)-2-(2-morpholin-4-ylethoxy)ethyl] acetate?
The InChIKey is JAIOLZALHYEOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-14-4-3-5-16(12-14)17(22-15(2)19)13-21-11-8-18-6-9-20-10-7-18/h3-5,12,17H,6-11,13H2,1-2H3.
What are the key properties of [1-(3-methylphenyl)-2-(2-morpholin-4-ylethoxy)ethyl] acetate?
[1-(3-methylphenyl)-2-(2-morpholin-4-ylethoxy)ethyl] acetate has a molecular weight of 307.39 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylphenyl)-2-(2-morpholin-4-ylethoxy)ethyl] acetate is sourced from PubChem (CID 3076618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).