2-(4-chlorophenoxy)-1-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]ethanone

C26H38ClN3O2 — CID 42724104

About 2-(4-chlorophenoxy)-1-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]ethanone (PubChem CID 42724104) has the molecular formula C26H38ClN3O2 and a molecular weight of 460.06 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-1-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]ethanone
• PubChem CID: 42724104
• Molecular Formula: C26H38ClN3O2
• Molecular Weight: 460.06 g/mol
• Exact Mass: 459.27
• IUPAC Name: 2-(4-chlorophenoxy)-1-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]ethanone
• SMILES: CCN(CCN1CCN(C(=O)COc2ccc(Cl)cc2)CC1)CC1=CCC2CC1C2(C)C
• InChI: InChI=1S/C26H38ClN3O2/c1-4-28(18-20-5-6-21-17-24(20)26(21,2)3)11-12-29-13-15-30(16-14-29)25(31)19-32-23-9-7-22(27)8-10-23/h5,7-10,21,24H,4,6,11-19H2,1-3H3
• InChIKey: HDZSQGRKRXHTEN-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.06
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]ethanone (CID 42724104) is 2-(4-chlorophenoxy)-1-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]ethanone is CCN(CCN1CCN(C(=O)COc2ccc(Cl)cc2)CC1)CC1=CCC2CC1C2(C)C.

What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]ethanone?

The InChIKey is HDZSQGRKRXHTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClN3O2/c1-4-28(18-20-5-6-21-17-24(20)26(21,2)3)11-12-29-13-15-30(16-14-29)25(31)19-32-23-9-7-22(27)8-10-23/h5,7-10,21,24H,4,6,11-19H2,1-3H3.

What are the key properties of 2-(4-chlorophenoxy)-1-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]ethanone?

2-(4-chlorophenoxy)-1-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]ethanone has a molecular weight of 460.06 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-1-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42724104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).