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

C17H21NO3 — CID 2365769

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)NCCC1=CCCCC1
InChIInChI=1S/C17H21NO3/c19-16(18-12-11-14-7-3-1-4-8-14)13-21-17(20)15-9-5-2-6-10-15/h2,5-7,9-10H,1,3-4,8,11-13H2,(H,18,19)
InChIKeyFAEXOTGIGDHJGG-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.85
Rot. Bonds6

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

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] benzoate (PubChem CID 2365769) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] benzoate
PubChem CID2365769
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)NCCC1=CCCCC1
InChIInChI=1S/C17H21NO3/c19-16(18-12-11-14-7-3-1-4-8-14)13-21-17(20)15-9-5-2-6-10-15/h2,5-7,9-10H,1,3-4,8,11-13H2,(H,18,19)
InChIKeyFAEXOTGIGDHJGG-UHFFFAOYSA-N
XLogP2.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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] benzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] benzoate (CID 2365769) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] benzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] benzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] benzoate is O=C(COC(=O)c1ccccc1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] benzoate?
The InChIKey is FAEXOTGIGDHJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c19-16(18-12-11-14-7-3-1-4-8-14)13-21-17(20)15-9-5-2-6-10-15/h2,5-7,9-10H,1,3-4,8,11-13H2,(H,18,19).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] benzoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] benzoate has a molecular weight of 287.36 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] benzoate is sourced from PubChem (CID 2365769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).