QEM

4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol

Created:	2011-01-28
Last modified:	2011-06-04

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4 entries where QEM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	2
Bond Count	56
Aromatic Bond Count	12

2D diagram of QEM

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Chemical Component Summary
Name	4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
Systematic Name (OpenEye OEToolkits)	4-[(1R,2S)-1-hydroxy-2-methyl-3-[4-(phenylmethyl)piperidin-1-yl]propyl]phenol
Formula	C₂₂ H₂₉ N O₂
Molecular Weight	339.471
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1)C(O)C(CN2CCC(CC2)Cc3ccccc3)C
SMILES	CACTVS	3.370	C[CH](CN1CC[CH](CC1)Cc2ccccc2)[CH](O)c3ccc(O)cc3
SMILES	OpenEye OEToolkits	1.7.0	CC(CN1CCC(CC1)Cc2ccccc2)C(c3ccc(cc3)O)O
Canonical SMILES	CACTVS	3.370	C[C@@H](CN1CC[C@H](CC1)Cc2ccccc2)[C@@H](O)c3ccc(O)cc3
Canonical SMILES	OpenEye OEToolkits	1.7.0	C[C@@H](CN1CCC(CC1)Cc2ccccc2)[C@H](c3ccc(cc3)O)O
InChI	InChI	1.03	InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/t17-,22+/m0/s1
InChIKey	InChI	1.03	WVZSEUPGUDIELE-HTAPYJJXSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL305195
PubChem	6604887
ChEMBL	CHEMBL305195
ChEBI	CHEBI:92897

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