CZE

(2-{4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid

Created:	2015-09-16
Last modified:	2021-03-01

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1 entries where CZE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	12

2D diagram of CZE

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Chemical Component Summary
Name	(2-{4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid
Synonyms	(S)-dextrocetirizine
Systematic Name (OpenEye OEToolkits)	2-[2-[4-[(S)-(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanoic acid
Formula	C₂₁ H₂₅ Cl N₂ O₃
Molecular Weight	388.888
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(cc3)Cl
SMILES	CACTVS	3.385	OC(=O)COCCN1CCN(CC1)[CH](c2ccccc2)c3ccc(Cl)cc3
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)COCCN1CCN(CC1)[C@@H](c2ccccc2)c3ccc(Cl)cc3
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)[C@@H](c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
InChI	InChI	1.03	InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m0/s1
InChIKey	InChI	1.03	ZKLPARSLTMPFCP-NRFANRHFSA-N

Related Resource References

Resource Name	Reference
PubChem	28145930, 150716
ChEMBL	CHEMBL1334217
CCDC/CSD	WADPIC

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