T47

1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one

Created:	2020-03-16
Last modified:	2024-09-27

Find Related PDB Entry
1 entries where T47 is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	6

2D diagram of T47

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one
Systematic Name (OpenEye OEToolkits)	1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
Formula	C₁₃ H₁₇ Cl N₂ O
Molecular Weight	252.74
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1(CCN(C(C)=O)CC1)Cc2cccc(c2)Cl
SMILES	CACTVS	3.385	CC(=O)N1CCN(CC1)Cc2cccc(Cl)c2
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CCN(CC1)Cc2cccc(c2)Cl
Canonical SMILES	CACTVS	3.385	CC(=O)N1CCN(CC1)Cc2cccc(Cl)c2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CCN(CC1)Cc2cccc(c2)Cl
InChI	InChI	1.03	InChI=1S/C13H17ClN2O/c1-11(17)16-7-5-15(6-8-16)10-12-3-2-4-13(14)9-12/h2-4,9H,5-8,10H2,1H3
InChIKey	InChI	1.03	OACABXAYQRNFDV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	19325187

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.