[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate

C21H27NO5 — CID 9326052

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C21H27NO5/c1-2-19(23)17-8-10-18(11-9-17)26-15-21(25)27-14-20(24)22-13-12-16-6-4-3-5-7-16/h6,8-11H,2-5,7,12-15H2,1H3,(H,22,24)
InChIKeyIVNHBEIMGNOQEO-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.21
Rot. Bonds10

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate (PubChem CID 9326052) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
PubChem CID9326052
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C21H27NO5/c1-2-19(23)17-8-10-18(11-9-17)26-15-21(25)27-14-20(24)22-13-12-16-6-4-3-5-7-16/h6,8-11H,2-5,7,12-15H2,1H3,(H,22,24)
InChIKeyIVNHBEIMGNOQEO-UHFFFAOYSA-N
XLogP3.21
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate (CID 9326052) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate is CCC(=O)c1ccc(OCC(=O)OCC(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate?
The InChIKey is IVNHBEIMGNOQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-2-19(23)17-8-10-18(11-9-17)26-15-21(25)27-14-20(24)22-13-12-16-6-4-3-5-7-16/h6,8-11H,2-5,7,12-15H2,1H3,(H,22,24).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate has a molecular weight of 373.45 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate is sourced from PubChem (CID 9326052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).