1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone

C20H26N2O2 — CID 645955

IUPAC1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(CC2CC3C=CC2C3)CC1
InChIInChI=1S/C20H26N2O2/c23-20(15-24-19-4-2-1-3-5-19)22-10-8-21(9-11-22)14-18-13-16-6-7-17(18)12-16/h1-7,16-18H,8-15H2
InChIKeyUURGQMGVBGIYKK-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.42
Rot. Bonds5

About 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone

1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone (PubChem CID 645955) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone
PubChem CID645955
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(CC2CC3C=CC2C3)CC1
InChIInChI=1S/C20H26N2O2/c23-20(15-24-19-4-2-1-3-5-19)22-10-8-21(9-11-22)14-18-13-16-6-7-17(18)12-16/h1-7,16-18H,8-15H2
InChIKeyUURGQMGVBGIYKK-UHFFFAOYSA-N
XLogP2.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
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-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone (CID 645955) is 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCN(CC2CC3C=CC2C3)CC1.
What is the InChIKey of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is UURGQMGVBGIYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c23-20(15-24-19-4-2-1-3-5-19)22-10-8-21(9-11-22)14-18-13-16-6-7-17(18)12-16/h1-7,16-18H,8-15H2.
What are the key properties of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone?
1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 326.44 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 645955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).