1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine

C21H30N2O2 — CID 11880680

IUPAC1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(C[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)cc1OC
InChIInChI=1S/C21H30N2O2/c1-24-20-6-4-17(13-21(20)25-2)14-22-7-9-23(10-8-22)15-19-12-16-3-5-18(19)11-16/h3-6,13,16,18-19H,7-12,14-15H2,1-2H3/t16-,18+,19+/m1/s1
InChIKeyCOAFVAZGXRKZFS-NEWSRXKRSA-N
MW342.48 g/mol
LogP3.03
Rot. Bonds6

About 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine

1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine (PubChem CID 11880680) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine
PubChem CID11880680
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(C[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)cc1OC
InChIInChI=1S/C21H30N2O2/c1-24-20-6-4-17(13-21(20)25-2)14-22-7-9-23(10-8-22)15-19-12-16-3-5-18(19)11-16/h3-6,13,16,18-19H,7-12,14-15H2,1-2H3/t16-,18+,19+/m1/s1
InChIKeyCOAFVAZGXRKZFS-NEWSRXKRSA-N
XLogP3.03
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 2880198
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine
CID 11863963
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 11893055
4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 2880200
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 806634
1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 7108948
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 3145139
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 11897034
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-ethoxyphenyl)methyl]piperazine
CID 6559377
1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 7120170
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 787049
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 18389231

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine (CID 11880680) is 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine is COc1ccc(CN2CCN(C[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)cc1OC.
What is the InChIKey of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine?
The InChIKey is COAFVAZGXRKZFS-NEWSRXKRSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-24-20-6-4-17(13-21(20)25-2)14-22-7-9-23(10-8-22)15-19-12-16-3-5-18(19)11-16/h3-6,13,16,18-19H,7-12,14-15H2,1-2H3/t16-,18+,19+/m1/s1.
What are the key properties of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine?
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine has a molecular weight of 342.48 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 11880680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).