Molecular Identity
Cetirizine
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
PubChem CID: 2678
Cetirizine is a member of the class of piperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a (4-chlorophenyl)(phenyl)methyl and a 2-(carboxymethoxy)ethyl group respectively. It has a role as a xenobiotic, a H1-receptor antagonist, an anti-allergic agent and an environmental contaminant. It is a monocarboxylic acid, an ether, a member of piperazines and a member of monochlorobenzenes.
2D Structure
Properties
C21H25ClN2O3
Molecular Formula
388.90
Molecular Weight
g/mol
388.1554
Exact Mass
Da
1.7
XLogP
Drug-like (Lipinski: < 5)
53
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
5
H-Bond Acceptors
443
Complexity
SMILES
Canonical SMILES
SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)ClIsomeric SMILES
SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)ClSynonyms(20)
cetirizine83881-51-0CetirizinaVirlixZiptekCetrynSetirCetirizinumCetirizinHitrizin Film TabletCetidermReactine2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Cetirizine
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