21Y

1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piperazin-1-yl)propan-1-one

Created:	2013-08-22
Last modified:	2024-09-27

Find Related PDB Entry
1 entries where 21Y 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	45
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	6

2D diagram of 21Y

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piperazin-1-yl)propan-1-one
Systematic Name (OpenEye OEToolkits)	1-[4-[2-[[4,5-bis(chloranyl)-2-methoxy-phenyl]amino]ethanoyl]piperazin-1-yl]propan-1-one
Formula	C₁₆ H₂₁ Cl₂ N₃ O₃
Molecular Weight	374.262
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCN(C(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2OC
SMILES	CACTVS	3.385	CCC(=O)N1CCN(CC1)C(=O)CNc2cc(Cl)c(Cl)cc2OC
SMILES	OpenEye OEToolkits	1.7.6	CCC(=O)N1CCN(CC1)C(=O)CNc2cc(c(cc2OC)Cl)Cl
Canonical SMILES	CACTVS	3.385	CCC(=O)N1CCN(CC1)C(=O)CNc2cc(Cl)c(Cl)cc2OC
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCC(=O)N1CCN(CC1)C(=O)CNc2cc(c(cc2OC)Cl)Cl
InChI	InChI	1.03	InChI=1S/C16H21Cl2N3O3/c1-3-15(22)20-4-6-21(7-5-20)16(23)10-19-13-8-11(17)12(18)9-14(13)24-2/h8-9,19H,3-7,10H2,1-2H3
InChIKey	InChI	1.03	OUZHHLJHIYIRIB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	137348021

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.