[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methoxybenzoate

C18H23NO4 — CID 2391244

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C18H23NO4/c1-22-16-9-5-8-15(12-16)18(21)23-13-17(20)19-11-10-14-6-3-2-4-7-14/h5-6,8-9,12H,2-4,7,10-11,13H2,1H3,(H,19,20)
InChIKeyWXTZKMJSEHDCJT-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.86
Rot. Bonds7

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methoxybenzoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methoxybenzoate (PubChem CID 2391244) 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] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methoxybenzoate
PubChem CID2391244
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C18H23NO4/c1-22-16-9-5-8-15(12-16)18(21)23-13-17(20)19-11-10-14-6-3-2-4-7-14/h5-6,8-9,12H,2-4,7,10-11,13H2,1H3,(H,19,20)
InChIKeyWXTZKMJSEHDCJT-UHFFFAOYSA-N
XLogP2.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.86
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] 3-methoxybenzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methoxybenzoate (CID 2391244) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methoxybenzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)NCCC2=CCCCC2)c1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methoxybenzoate?
The InChIKey is WXTZKMJSEHDCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-22-16-9-5-8-15(12-16)18(21)23-13-17(20)19-11-10-14-6-3-2-4-7-14/h5-6,8-9,12H,2-4,7,10-11,13H2,1H3,(H,19,20).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methoxybenzoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methoxybenzoate has a molecular weight of 317.38 g/mol, XLogP of 2.86, 7 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] 3-methoxybenzoate is sourced from PubChem (CID 2391244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).