(S)-Cetirizine

C21H25ClN2O3 — CID 150716

IUPAC2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
SMILESC1CN(CCN1CCOCC(=O)O)[C@@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChIInChI=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
InChIKeyZKLPARSLTMPFCP-NRFANRHFSA-N
MW388.90 g/mol
LogP1.70
Rot. Bonds8

About (S)-Cetirizine

(S)-Cetirizine (PubChem CID 150716) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name(S)-Cetirizine
PubChem CID150716
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
SMILESC1CN(CCN1CCOCC(=O)O)[C@@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChIInChI=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
InChIKeyZKLPARSLTMPFCP-NRFANRHFSA-N
XLogP1.70
TPSA53.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity443

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Cetirizine
CID 2678
Cetirizine Hydrochloride
CID 55182
Hydroxyzine
CID 3658
Levocetirizine Dihydrochloride
CID 9955977
Levocetirizine
CID 1549000
Hydroxyzine Hydrochloride
CID 91513
Etodroxizine
CID 63345
Hydroxyzine monohydrochloride
CID 71612
Cetirizine amide
CID 3068840
2-(2-(4-((4-Chlorophenyl)phenylmethyl)-1-oxido-1-piperazinyl)ethoxy)acetic acid
CID 45038602
4-((4-Chlorophenyl)phenylmethyl)-1-piperazineethanol
CID 3419898
(S)-Hydroxyzine
CID 1548976

Frequently Asked Questions

What is the IUPAC name of (S)-Cetirizine?
The IUPAC name of (S)-Cetirizine (CID 150716) is 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid.
What is the SMILES notation for (S)-Cetirizine?
The canonical SMILES for (S)-Cetirizine is C1CN(CCN1CCOCC(=O)O)[C@@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl.
What is the InChIKey of (S)-Cetirizine?
The InChIKey is ZKLPARSLTMPFCP-NRFANRHFSA-N. The full InChI is 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.
What are the key properties of (S)-Cetirizine?
(S)-Cetirizine has a molecular weight of 388.90 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-Cetirizine is sourced from PubChem (CID 150716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).