2-(4-chlorophenoxy)-1-[(2S,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

C19H27ClN2O2 — CID 67916756

IUPAC2-(4-chlorophenoxy)-1-[(2S,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESC[C@H]1CCC[C@@H](CN2CCCC2)N1C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O2/c1-15-5-4-6-17(13-21-11-2-3-12-21)22(15)19(23)14-24-18-9-7-16(20)8-10-18/h7-10,15,17H,2-6,11-14H2,1H3/t15-,17-/m0/s1
InChIKeyVYSAWOKZNOPJAO-RDJZCZTQSA-N
MW350.89 g/mol
LogP3.58
Rot. Bonds5

About 2-(4-chlorophenoxy)-1-[(2S,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[(2S,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 67916756) has the molecular formula C19H27ClN2O2 and a molecular weight of 350.89 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[(2S,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[(2S,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID67916756
Molecular FormulaC19H27ClN2O2
Molecular Weight350.89 g/mol
Exact Mass350.18
IUPAC Name2-(4-chlorophenoxy)-1-[(2S,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESC[C@H]1CCC[C@@H](CN2CCCC2)N1C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O2/c1-15-5-4-6-17(13-21-11-2-3-12-21)22(15)19(23)14-24-18-9-7-16(20)8-10-18/h7-10,15,17H,2-6,11-14H2,1H3/t15-,17-/m0/s1
InChIKeyVYSAWOKZNOPJAO-RDJZCZTQSA-N
XLogP3.58
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-chlorophenoxy)-1-[(2S,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 769399
2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 97038535
2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 133123706
2-(4-chlorophenoxy)-1-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride
CID 52985039
N'-[2-(4-chlorophenoxy)acetyl]-2-[(2S)-2-methylpiperidin-1-yl]acetohydrazide
CID 8549897
1-[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 78760343
2-(4-chlorophenoxy)-1-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]ethanone
CID 162632522
N-[(4-chlorophenoxy)methyl]-2,6-dimethylpiperidine-1-carboxamide
CID 108885242
1-[1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]propan-2-one
CID 79540089
2-[4-[2-(4-chlorophenyl)morpholine-4-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 55948526
3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid
CID 16769713
1-(2,6-dimethylpiperidin-1-yl)-2-(3-methylphenoxy)ethanone
CID 110755902

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[(2S,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[(2S,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (CID 67916756) is 2-(4-chlorophenoxy)-1-[(2S,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[(2S,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[(2S,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is C[C@H]1CCC[C@@H](CN2CCCC2)N1C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[(2S,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is VYSAWOKZNOPJAO-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H27ClN2O2/c1-15-5-4-6-17(13-21-11-2-3-12-21)22(15)19(23)14-24-18-9-7-16(20)8-10-18/h7-10,15,17H,2-6,11-14H2,1H3/t15-,17-/m0/s1.
What are the key properties of 2-(4-chlorophenoxy)-1-[(2S,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[(2S,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 350.89 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[(2S,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 67916756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).