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

C18H23NO3 — CID 3947743

IUPAC[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate
SMILESCC(OC(=O)c1ccccc1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H23NO3/c1-14(22-18(21)16-10-6-3-7-11-16)17(20)19-13-12-15-8-4-2-5-9-15/h3,6-8,10-11,14H,2,4-5,9,12-13H2,1H3,(H,19,20)
InChIKeyBQBRRYBFQMZKGG-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.24
Rot. Bonds6

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

[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate (PubChem CID 3947743) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate.

Molecular Properties

Compound Name[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate
PubChem CID3947743
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate
SMILESCC(OC(=O)c1ccccc1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H23NO3/c1-14(22-18(21)16-10-6-3-7-11-16)17(20)19-13-12-15-8-4-2-5-9-15/h3,6-8,10-11,14H,2,4-5,9,12-13H2,1H3,(H,19,20)
InChIKeyBQBRRYBFQMZKGG-UHFFFAOYSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.24
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 [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate?
The IUPAC name of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate (CID 3947743) is [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate.
What is the SMILES notation for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate?
The canonical SMILES for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate is CC(OC(=O)c1ccccc1)C(=O)NCCC1=CCCCC1.
What is the InChIKey of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate?
The InChIKey is BQBRRYBFQMZKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-14(22-18(21)16-10-6-3-7-11-16)17(20)19-13-12-15-8-4-2-5-9-15/h3,6-8,10-11,14H,2,4-5,9,12-13H2,1H3,(H,19,20).
What are the key properties of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate?
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate has a molecular weight of 301.39 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate is sourced from PubChem (CID 3947743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).