potassium 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate

C21H24ClKN2O3 — CID 23711638

IUPACpotassium 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
SMILESO=C([O-])COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.[K+]
InChIInChI=1S/C21H25ClN2O3.K/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);/q;+1/p-1
InChIKeyHLVJBBWMBPQZAE-UHFFFAOYSA-M
MW426.99 g/mol
LogP-1.18
Rot. Bonds8

About potassium 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate

potassium 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate (PubChem CID 23711638) has the molecular formula C21H24ClKN2O3 and a molecular weight of 426.99 g/mol. Its IUPAC name is potassium 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate.

Molecular Properties

Compound Namepotassium 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
PubChem CID23711638
Molecular FormulaC21H24ClKN2O3
Molecular Weight426.99 g/mol
Exact Mass426.11
IUPAC Namepotassium 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
SMILESO=C([O-])COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.[K+]
InChIInChI=1S/C21H25ClN2O3.K/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);/q;+1/p-1
InChIKeyHLVJBBWMBPQZAE-UHFFFAOYSA-M
XLogP-1.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.99
LogP ≤ 5-1.18
H-Bond Donors ≤ 50
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
(S)-Cetirizine
CID 150716
4-((4-Chlorophenyl)phenylmethyl)-1-piperazineethanol
CID 3419898

Frequently Asked Questions

What is the IUPAC name of potassium 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate?
The IUPAC name of potassium 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate (CID 23711638) is potassium 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate.
What is the SMILES notation for potassium 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate?
The canonical SMILES for potassium 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate is O=C([O-])COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.[K+].
What is the InChIKey of potassium 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate?
The InChIKey is HLVJBBWMBPQZAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25ClN2O3.K/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);/q;+1/p-1.
What are the key properties of potassium 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate?
potassium 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate has a molecular weight of 426.99 g/mol, XLogP of -1.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate is sourced from PubChem (CID 23711638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).