2-(2,6-dimethylphenyl)-1-(1-ethylpiperidin-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-piperidin-2-ylethanone;hydrochloride

C32H47ClN2O2 — CID 157332911

IUPAC2-(2,6-dimethylphenyl)-1-(1-ethylpiperidin-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-piperidin-2-ylethanone;hydrochloride
SMILESCCN1CCCCC1C(=O)Cc1c(C)cccc1C.Cc1cccc(C)c1CC(=O)C1CCCCN1.Cl
InChIInChI=1S/C17H25NO.C15H21NO.ClH/c1-4-18-11-6-5-10-16(18)17(19)12-15-13(2)8-7-9-14(15)3;1-11-6-5-7-12(2)13(11)10-15(17)14-8-3-4-9-16-14;/h7-9,16H,4-6,10-12H2,1-3H3;5-7,14,16H,3-4,8-10H2,1-2H3;1H
InChIKeyXNVMOYFIQRCQHQ-UHFFFAOYSA-N
MW527.19 g/mol
LogP6.27
Rot. Bonds7

About 2-(2,6-dimethylphenyl)-1-(1-ethylpiperidin-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-piperidin-2-ylethanone;hydrochloride

2-(2,6-dimethylphenyl)-1-(1-ethylpiperidin-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-piperidin-2-ylethanone;hydrochloride (PubChem CID 157332911) has the molecular formula C32H47ClN2O2 and a molecular weight of 527.19 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-1-(1-ethylpiperidin-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-piperidin-2-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-1-(1-ethylpiperidin-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-piperidin-2-ylethanone;hydrochloride
PubChem CID157332911
Molecular FormulaC32H47ClN2O2
Molecular Weight527.19 g/mol
Exact Mass526.33
IUPAC Name2-(2,6-dimethylphenyl)-1-(1-ethylpiperidin-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-piperidin-2-ylethanone;hydrochloride
SMILESCCN1CCCCC1C(=O)Cc1c(C)cccc1C.Cc1cccc(C)c1CC(=O)C1CCCCN1.Cl
InChIInChI=1S/C17H25NO.C15H21NO.ClH/c1-4-18-11-6-5-10-16(18)17(19)12-15-13(2)8-7-9-14(15)3;1-11-6-5-7-12(2)13(11)10-15(17)14-8-3-4-9-16-14;/h7-9,16H,4-6,10-12H2,1-3H3;5-7,14,16H,3-4,8-10H2,1-2H3;1H
InChIKeyXNVMOYFIQRCQHQ-UHFFFAOYSA-N
XLogP6.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.19
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(2,6-dimethylphenyl)-1-ethylpiperidine-2-carboxamide
CID 71421475
1-(azepan-2-yl)-2-(2,4,6-trimethylphenyl)ethanone
CID 116582657
1-(azepan-2-yl)-2-(2,6-difluorophenyl)ethanone
CID 114935433
N-[2-(2,6-dimethylphenyl)ethyl]piperidine-2-carboxamide
CID 119326210
2-(4-ethylphenyl)-1-piperidin-2-ylethanone
CID 116547776
2-(2,5-dimethylphenyl)-1-piperidin-2-ylethanone
CID 116547886
3-(2,3-dimethylphenyl)-1-pyrrolidin-2-ylpropan-1-one
CID 82289362
(2S)-N-[(2-methylphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119688344
1-[1-[(2-methylphenyl)methyl]piperidin-2-yl]ethanone
CID 63846016
2-(2,3-dichlorophenyl)-1-pyrrolidin-2-ylethanone
CID 107311274
N-(2-ethyl-6-methylphenyl)azepane-2-carboxamide
CID 64562791
N-(2,6-dimethylphenyl)azepane-2-carboxamide
CID 64562214

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-1-(1-ethylpiperidin-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-piperidin-2-ylethanone;hydrochloride?
The IUPAC name of 2-(2,6-dimethylphenyl)-1-(1-ethylpiperidin-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-piperidin-2-ylethanone;hydrochloride (CID 157332911) is 2-(2,6-dimethylphenyl)-1-(1-ethylpiperidin-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-piperidin-2-ylethanone;hydrochloride.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-1-(1-ethylpiperidin-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-piperidin-2-ylethanone;hydrochloride?
The canonical SMILES for 2-(2,6-dimethylphenyl)-1-(1-ethylpiperidin-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-piperidin-2-ylethanone;hydrochloride is CCN1CCCCC1C(=O)Cc1c(C)cccc1C.Cc1cccc(C)c1CC(=O)C1CCCCN1.Cl.
What is the InChIKey of 2-(2,6-dimethylphenyl)-1-(1-ethylpiperidin-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-piperidin-2-ylethanone;hydrochloride?
The InChIKey is XNVMOYFIQRCQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO.C15H21NO.ClH/c1-4-18-11-6-5-10-16(18)17(19)12-15-13(2)8-7-9-14(15)3;1-11-6-5-7-12(2)13(11)10-15(17)14-8-3-4-9-16-14;/h7-9,16H,4-6,10-12H2,1-3H3;5-7,14,16H,3-4,8-10H2,1-2H3;1H.
What are the key properties of 2-(2,6-dimethylphenyl)-1-(1-ethylpiperidin-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-piperidin-2-ylethanone;hydrochloride?
2-(2,6-dimethylphenyl)-1-(1-ethylpiperidin-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-piperidin-2-ylethanone;hydrochloride has a molecular weight of 527.19 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-1-(1-ethylpiperidin-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-piperidin-2-ylethanone;hydrochloride is sourced from PubChem (CID 157332911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).