[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate

C18H23NO4 — CID 2506754

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate
SMILESO=C(COC(=O)COc1ccccc1)NCCC1=CCCCC1
InChIInChI=1S/C18H23NO4/c20-17(19-12-11-15-7-3-1-4-8-15)13-23-18(21)14-22-16-9-5-2-6-10-16/h2,5-7,9-10H,1,3-4,8,11-14H2,(H,19,20)
InChIKeyAMBVJXGIQAAVIX-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.62
Rot. Bonds8

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate (PubChem CID 2506754) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate
PubChem CID2506754
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate
SMILESO=C(COC(=O)COc1ccccc1)NCCC1=CCCCC1
InChIInChI=1S/C18H23NO4/c20-17(19-12-11-15-7-3-1-4-8-15)13-23-18(21)14-22-16-9-5-2-6-10-16/h2,5-7,9-10H,1,3-4,8,11-14H2,(H,19,20)
InChIKeyAMBVJXGIQAAVIX-UHFFFAOYSA-N
XLogP2.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate (CID 2506754) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate is O=C(COC(=O)COc1ccccc1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate?
The InChIKey is AMBVJXGIQAAVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c20-17(19-12-11-15-7-3-1-4-8-15)13-23-18(21)14-22-16-9-5-2-6-10-16/h2,5-7,9-10H,1,3-4,8,11-14H2,(H,19,20).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate has a molecular weight of 317.38 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate is sourced from PubChem (CID 2506754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).