2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride

C21H27Cl3N2O3 — CID 11754067

IUPAC2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25ClN2O3.2ClH/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);2*1H/t21-;;/m0../s1
InChIKeyPGLIUCLTXOYQMV-FGJQBABTSA-N
MW461.82 g/mol
LogP3.99
Rot. Bonds8

About 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride

2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride (PubChem CID 11754067) has the molecular formula C21H27Cl3N2O3 and a molecular weight of 461.82 g/mol. Its IUPAC name is 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride
PubChem CID11754067
Molecular FormulaC21H27Cl3N2O3
Molecular Weight461.82 g/mol
Exact Mass460.11
IUPAC Name2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25ClN2O3.2ClH/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);2*1H/t21-;;/m0../s1
InChIKeyPGLIUCLTXOYQMV-FGJQBABTSA-N
XLogP3.99
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.82
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
Efletirizine
CID 66003

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride?
The IUPAC name of 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride (CID 11754067) is 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride?
The canonical SMILES for 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride is Cl.Cl.O=C(O)COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride?
The InChIKey is PGLIUCLTXOYQMV-FGJQBABTSA-N. The full InChI is InChI=1S/C21H25ClN2O3.2ClH/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);2*1H/t21-;;/m0../s1.
What are the key properties of 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride?
2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride has a molecular weight of 461.82 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride is sourced from PubChem (CID 11754067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).