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

C20H28N2O — CID 7108948

IUPAC1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine
SMILESCOc1cccc(CN2CCN(C[C@H]3C[C@@H]4C=C[C@@H]3C4)CC2)c1
InChIInChI=1S/C20H28N2O/c1-23-20-4-2-3-17(13-20)14-21-7-9-22(10-8-21)15-19-12-16-5-6-18(19)11-16/h2-6,13,16,18-19H,7-12,14-15H2,1H3/t16-,18-,19-/m1/s1
InChIKeyLSCJARFBTCSRKH-BHIYHBOVSA-N
MW312.46 g/mol
LogP3.03
Rot. Bonds5

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

1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine (PubChem CID 7108948) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine
PubChem CID7108948
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine
SMILESCOc1cccc(CN2CCN(C[C@H]3C[C@@H]4C=C[C@@H]3C4)CC2)c1
InChIInChI=1S/C20H28N2O/c1-23-20-4-2-3-17(13-20)14-21-7-9-22(10-8-21)15-19-12-16-5-6-18(19)11-16/h2-6,13,16,18-19H,7-12,14-15H2,1H3/t16-,18-,19-/m1/s1
InChIKeyLSCJARFBTCSRKH-BHIYHBOVSA-N
XLogP3.03
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.03
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

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-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 11880680
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 787049
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-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 7354682
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-ethoxyphenyl)methyl]piperazine
CID 6559377
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 11897034
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine (CID 7108948) is 1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine is COc1cccc(CN2CCN(C[C@H]3C[C@@H]4C=C[C@@H]3C4)CC2)c1.
What is the InChIKey of 1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine?
The InChIKey is LSCJARFBTCSRKH-BHIYHBOVSA-N. The full InChI is InChI=1S/C20H28N2O/c1-23-20-4-2-3-17(13-20)14-21-7-9-22(10-8-21)15-19-12-16-5-6-18(19)11-16/h2-6,13,16,18-19H,7-12,14-15H2,1H3/t16-,18-,19-/m1/s1.
What are the key properties of 1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine?
1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine has a molecular weight of 312.46 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine is sourced from PubChem (CID 7108948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).