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

C20H24Cl2N2O2 — CID 139403726

IUPAC1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(2,5-dichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)ccc1Cl)N1CCN(CC2CC3C=CC2C3)CC1
InChIInChI=1S/C20H24Cl2N2O2/c21-17-3-4-18(22)19(11-17)26-13-20(25)24-7-5-23(6-8-24)12-16-10-14-1-2-15(16)9-14/h1-4,11,14-16H,5-10,12-13H2
InChIKeyCNJMKULAIJOXKB-UHFFFAOYSA-N
MW395.33 g/mol
LogP3.73
Rot. Bonds5

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

1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(2,5-dichlorophenoxy)ethanone (PubChem CID 139403726) has the molecular formula C20H24Cl2N2O2 and a molecular weight of 395.33 g/mol. Its IUPAC name is 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(2,5-dichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(2,5-dichlorophenoxy)ethanone
PubChem CID139403726
Molecular FormulaC20H24Cl2N2O2
Molecular Weight395.33 g/mol
Exact Mass394.12
IUPAC Name1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(2,5-dichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)ccc1Cl)N1CCN(CC2CC3C=CC2C3)CC1
InChIInChI=1S/C20H24Cl2N2O2/c21-17-3-4-18(22)19(11-17)26-13-20(25)24-7-5-23(6-8-24)12-16-10-14-1-2-15(16)9-14/h1-4,11,14-16H,5-10,12-13H2
InChIKeyCNJMKULAIJOXKB-UHFFFAOYSA-N
XLogP3.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 53.73
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-(2,5-dichlorophenoxy)ethanone?
The IUPAC name of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(2,5-dichlorophenoxy)ethanone (CID 139403726) is 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(2,5-dichlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(2,5-dichlorophenoxy)ethanone?
The canonical SMILES for 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(2,5-dichlorophenoxy)ethanone is O=C(COc1cc(Cl)ccc1Cl)N1CCN(CC2CC3C=CC2C3)CC1.
What is the InChIKey of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(2,5-dichlorophenoxy)ethanone?
The InChIKey is CNJMKULAIJOXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O2/c21-17-3-4-18(22)19(11-17)26-13-20(25)24-7-5-23(6-8-24)12-16-10-14-1-2-15(16)9-14/h1-4,11,14-16H,5-10,12-13H2.
What are the key properties of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(2,5-dichlorophenoxy)ethanone?
1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(2,5-dichlorophenoxy)ethanone has a molecular weight of 395.33 g/mol, XLogP of 3.73, 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-(2,5-dichlorophenoxy)ethanone is sourced from PubChem (CID 139403726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).