[2-(benzylamino)-6-oxocyclohexen-1-yl] benzoate

C20H19NO3 — CID 10969288

IUPAC[2-(benzylamino)-6-oxocyclohexen-1-yl] benzoate
SMILESO=C1CCCC(NCc2ccccc2)=C1OC(=O)c1ccccc1
InChIInChI=1S/C20H19NO3/c22-18-13-7-12-17(21-14-15-8-3-1-4-9-15)19(18)24-20(23)16-10-5-2-6-11-16/h1-6,8-11,21H,7,12-14H2
InChIKeyMJISOOYEPXLJMO-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.60
Rot. Bonds5

About [2-(benzylamino)-6-oxocyclohexen-1-yl] benzoate

[2-(benzylamino)-6-oxocyclohexen-1-yl] benzoate (PubChem CID 10969288) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is [2-(benzylamino)-6-oxocyclohexen-1-yl] benzoate.

Molecular Properties

Compound Name[2-(benzylamino)-6-oxocyclohexen-1-yl] benzoate
PubChem CID10969288
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name[2-(benzylamino)-6-oxocyclohexen-1-yl] benzoate
SMILESO=C1CCCC(NCc2ccccc2)=C1OC(=O)c1ccccc1
InChIInChI=1S/C20H19NO3/c22-18-13-7-12-17(21-14-15-8-3-1-4-9-15)19(18)24-20(23)16-10-5-2-6-11-16/h1-6,8-11,21H,7,12-14H2
InChIKeyMJISOOYEPXLJMO-UHFFFAOYSA-N
XLogP3.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-6-oxocyclohexen-1-yl] benzoate?
The IUPAC name of [2-(benzylamino)-6-oxocyclohexen-1-yl] benzoate (CID 10969288) is [2-(benzylamino)-6-oxocyclohexen-1-yl] benzoate.
What is the SMILES notation for [2-(benzylamino)-6-oxocyclohexen-1-yl] benzoate?
The canonical SMILES for [2-(benzylamino)-6-oxocyclohexen-1-yl] benzoate is O=C1CCCC(NCc2ccccc2)=C1OC(=O)c1ccccc1.
What is the InChIKey of [2-(benzylamino)-6-oxocyclohexen-1-yl] benzoate?
The InChIKey is MJISOOYEPXLJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c22-18-13-7-12-17(21-14-15-8-3-1-4-9-15)19(18)24-20(23)16-10-5-2-6-11-16/h1-6,8-11,21H,7,12-14H2.
What are the key properties of [2-(benzylamino)-6-oxocyclohexen-1-yl] benzoate?
[2-(benzylamino)-6-oxocyclohexen-1-yl] benzoate has a molecular weight of 321.38 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-6-oxocyclohexen-1-yl] benzoate is sourced from PubChem (CID 10969288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).