[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone

C20H25ClN2O2 — CID 46972616

IUPAC[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone
SMILESO=C([C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H25ClN2O2/c21-17-3-5-18(6-4-17)25-12-11-22-7-9-23(10-8-22)20(24)19-14-15-1-2-16(19)13-15/h1-6,15-16,19H,7-14H2/t15-,16+,19-/m1/s1
InChIKeyVCFRMKQRMVNVQR-JTDSTZFVSA-N
MW360.89 g/mol
LogP3.08
Rot. Bonds5

About [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone

[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone (PubChem CID 46972616) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone
PubChem CID46972616
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone
SMILESO=C([C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H25ClN2O2/c21-17-3-5-18(6-4-17)25-12-11-22-7-9-23(10-8-22)20(24)19-14-15-1-2-16(19)13-15/h1-6,15-16,19H,7-14H2/t15-,16+,19-/m1/s1
InChIKeyVCFRMKQRMVNVQR-JTDSTZFVSA-N
XLogP3.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethanone
CID 110638356
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 78789988
3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one
CID 120502550
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 11934624
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 11934625
4-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]pentan-1-one
CID 120564268
methyl 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]acetate
CID 47014080
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 27847337
1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-cyclopentylsulfonylethanone
CID 78884804
1-[5-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone
CID 18114957
N-[1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 86977373
(2-aminophenyl)-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946209

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone?
The IUPAC name of [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone (CID 46972616) is [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone is O=C([C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCN(CCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone?
The InChIKey is VCFRMKQRMVNVQR-JTDSTZFVSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c21-17-3-5-18(6-4-17)25-12-11-22-7-9-23(10-8-22)20(24)19-14-15-1-2-16(19)13-15/h1-6,15-16,19H,7-14H2/t15-,16+,19-/m1/s1.
What are the key properties of [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone?
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone has a molecular weight of 360.89 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 46972616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).