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

C21H28N2O3 — CID 646172

IUPAC1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1
InChIInChI=1S/C21H28N2O3/c1-25-19-4-6-20(7-5-19)26-15-21(24)23-10-8-22(9-11-23)14-18-13-16-2-3-17(18)12-16/h2-7,16-18H,8-15H2,1H3
InChIKeyKHWMYTSEJQOBMD-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.43
Rot. Bonds6

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

1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 646172) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
PubChem CID646172
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1
InChIInChI=1S/C21H28N2O3/c1-25-19-4-6-20(7-5-19)26-15-21(24)23-10-8-22(9-11-23)14-18-13-16-2-3-17(18)12-16/h2-7,16-18H,8-15H2,1H3
InChIKeyKHWMYTSEJQOBMD-UHFFFAOYSA-N
XLogP2.43
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.43
H-Bond Donors ≤ 50
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 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (CID 646172) is 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1.
What is the InChIKey of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The InChIKey is KHWMYTSEJQOBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-25-19-4-6-20(7-5-19)26-15-21(24)23-10-8-22(9-11-23)14-18-13-16-2-3-17(18)12-16/h2-7,16-18H,8-15H2,1H3.
What are the key properties of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 356.47 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 646172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).