4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol

C21H30N2O3 — CID 2880200

IUPAC4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(CN2CCN(CC3CC4C=CC3C4)CC2)cc(OC)c1O
InChIInChI=1S/C21H30N2O3/c1-25-19-11-16(12-20(26-2)21(19)24)13-22-5-7-23(8-6-22)14-18-10-15-3-4-17(18)9-15/h3-4,11-12,15,17-18,24H,5-10,13-14H2,1-2H3
InChIKeyMSURZBNKYVTSRB-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.74
Rot. Bonds6

About 4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol

4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol (PubChem CID 2880200) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
PubChem CID2880200
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(CN2CCN(CC3CC4C=CC3C4)CC2)cc(OC)c1O
InChIInChI=1S/C21H30N2O3/c1-25-19-11-16(12-20(26-2)21(19)24)13-22-5-7-23(8-6-22)14-18-10-15-3-4-17(18)9-15/h3-4,11-12,15,17-18,24H,5-10,13-14H2,1-2H3
InChIKeyMSURZBNKYVTSRB-UHFFFAOYSA-N
XLogP2.74
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 11893055
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 11880680
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-[[(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-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 18389231
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine
CID 98124188
[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18389439
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-ethoxyphenyl)methyl]piperazine
CID 6559377

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol (CID 2880200) is 4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol is COc1cc(CN2CCN(CC3CC4C=CC3C4)CC2)cc(OC)c1O.
What is the InChIKey of 4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol?
The InChIKey is MSURZBNKYVTSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-25-19-11-16(12-20(26-2)21(19)24)13-22-5-7-23(8-6-22)14-18-10-15-3-4-17(18)9-15/h3-4,11-12,15,17-18,24H,5-10,13-14H2,1-2H3.
What are the key properties of 4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol?
4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol has a molecular weight of 358.48 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 2880200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).