HFJ

2-{(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-2-yl}ethan-1-ol

Created:	2018-06-27
Last modified:	2022-07-06

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1 entries where HFJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	64
Chiral Atom Count	1
Bond Count	66
Aromatic Bond Count	12

2D diagram of HFJ

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Chemical Component Summary
Name	2-{(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-2-yl}ethan-1-ol
Synonyms	RG6
Systematic Name (OpenEye OEToolkits)	2-[1-[(4-ethoxyphenyl)methyl]-4-[(~{E})-3-(4-methoxyphenyl)prop-2-enyl]piperazin-2-yl]ethanol
Formula	C₂₅ H₃₄ N₂ O₃
Molecular Weight	410.549
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(CN2C(CCO)CN(C[C@H]=[C@H]c1ccc(cc1)OC)CC2)ccc(cc3)OCC
SMILES	CACTVS	3.385	CCOc1ccc(CN2CCN(CC=Cc3ccc(OC)cc3)C[CH]2CCO)cc1
SMILES	OpenEye OEToolkits	2.0.6	CCOc1ccc(cc1)CN2CCN(CC2CCO)CC=Cc3ccc(cc3)OC
Canonical SMILES	CACTVS	3.385	CCOc1ccc(CN2CCN(C/C=C/c3ccc(OC)cc3)C[C@@H]2CCO)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCOc1ccc(cc1)CN2CCN(CC2CCO)C/C=C/c3ccc(cc3)OC
InChI	InChI	1.03	InChI=1S/C25H34N2O3/c1-3-30-25-12-8-22(9-13-25)19-27-17-16-26(20-23(27)14-18-28)15-4-5-21-6-10-24(29-2)11-7-21/h4-13,23,28H,3,14-20H2,1-2H3/b5-4+/t23-/m0/s1
InChIKey	InChI	1.03	MBXADFLSFSJJOZ-OIUIXCLQSA-N

Related Resource References

Resource Name	Reference
PubChem	30722494

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.