3-[(4-methoxyphenyl)methyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane

C21H32N2O — CID 110223932

IUPAC3-[(4-methoxyphenyl)methyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
SMILESCOc1ccc(CN2CC3CCCC(C2)C3N2CCCCC2)cc1
InChIInChI=1S/C21H32N2O/c1-24-20-10-8-17(9-11-20)14-22-15-18-6-5-7-19(16-22)21(18)23-12-3-2-4-13-23/h8-11,18-19,21H,2-7,12-16H2,1H3
InChIKeyVASHUKHXPVYRBE-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.78
Rot. Bonds4

About 3-[(4-methoxyphenyl)methyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane

3-[(4-methoxyphenyl)methyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane (PubChem CID 110223932) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
PubChem CID110223932
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name3-[(4-methoxyphenyl)methyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
SMILESCOc1ccc(CN2CC3CCCC(C2)C3N2CCCCC2)cc1
InChIInChI=1S/C21H32N2O/c1-24-20-10-8-17(9-11-20)14-22-15-18-6-5-7-19(16-22)21(18)23-12-3-2-4-13-23/h8-11,18-19,21H,2-7,12-16H2,1H3
InChIKeyVASHUKHXPVYRBE-UHFFFAOYSA-N
XLogP3.78
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5S)-3-(4-methoxyphenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
CID 51596402
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
cyclohexyl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398878
3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
CID 135395442
1-cyclohexyl-4-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]piperazine
CID 178026947
1-[(4-methoxyphenyl)methyl]-4-[(1-methylpiperidin-2-yl)methyl]piperazine
CID 75439284
(3R)-3-ethyl-1-[(4-methoxyphenyl)methyl]piperidine
CID 129394219
1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane
CID 75397616
3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 63388374
[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanamine
CID 42253835
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 54793850
[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 95165485

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane (CID 110223932) is 3-[(4-methoxyphenyl)methyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane is COc1ccc(CN2CC3CCCC(C2)C3N2CCCCC2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane?
The InChIKey is VASHUKHXPVYRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-24-20-10-8-17(9-11-20)14-22-15-18-6-5-7-19(16-22)21(18)23-12-3-2-4-13-23/h8-11,18-19,21H,2-7,12-16H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane?
3-[(4-methoxyphenyl)methyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane has a molecular weight of 328.50 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 110223932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).