2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone;hydrochloride

C22H33ClN2O2 — CID 119765850

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone;hydrochloride
SMILESCOc1ccc(CC2CCN(C(=O)CC3CC4CCC(C3)N4)CC2)cc1.Cl
InChIInChI=1S/C22H32N2O2.ClH/c1-26-21-6-2-16(3-7-21)12-17-8-10-24(11-9-17)22(25)15-18-13-19-4-5-20(14-18)23-19;/h2-3,6-7,17-20,23H,4-5,8-15H2,1H3;1H
InChIKeyCOQSMVXMMCOICJ-UHFFFAOYSA-N
MW392.97 g/mol
LogP3.82
Rot. Bonds5

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone;hydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone;hydrochloride (PubChem CID 119765850) has the molecular formula C22H33ClN2O2 and a molecular weight of 392.97 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone;hydrochloride
PubChem CID119765850
Molecular FormulaC22H33ClN2O2
Molecular Weight392.97 g/mol
Exact Mass392.22
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone;hydrochloride
SMILESCOc1ccc(CC2CCN(C(=O)CC3CC4CCC(C3)N4)CC2)cc1.Cl
InChIInChI=1S/C22H32N2O2.ClH/c1-26-21-6-2-16(3-7-21)12-17-8-10-24(11-9-17)22(25)15-18-13-19-4-5-20(14-18)23-19;/h2-3,6-7,17-20,23H,4-5,8-15H2,1H3;1H
InChIKeyCOQSMVXMMCOICJ-UHFFFAOYSA-N
XLogP3.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.97
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119759263
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone
CID 119736886
[2-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-oxoethyl] acetate
CID 46086832
1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one
CID 46086884
3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981397
(1-hydroxycyclopentyl)-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methanone
CID 110912966
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 119765862
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(4-methoxyphenyl)butan-2-yl]acetamide
CID 119721040
[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119765874
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 119876167
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119838552

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone;hydrochloride (CID 119765850) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone;hydrochloride is COc1ccc(CC2CCN(C(=O)CC3CC4CCC(C3)N4)CC2)cc1.Cl.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is COQSMVXMMCOICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2.ClH/c1-26-21-6-2-16(3-7-21)12-17-8-10-24(11-9-17)22(25)15-18-13-19-4-5-20(14-18)23-19;/h2-3,6-7,17-20,23H,4-5,8-15H2,1H3;1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone;hydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 392.97 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119765850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).