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

C23H31Cl3N2O4 — CID 3068853

IUPAC2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)COCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H29ClN2O4.2ClH/c24-21-8-6-20(7-9-21)23(19-4-2-1-3-5-19)26-12-10-25(11-13-26)14-15-29-16-17-30-18-22(27)28;;/h1-9,23H,10-18H2,(H,27,28);2*1H
InChIKeyZLLSILIWIOEGTJ-UHFFFAOYSA-N
MW505.87 g/mol
LogP4.01
Rot. Bonds11

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

2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;dihydrochloride (PubChem CID 3068853) has the molecular formula C23H31Cl3N2O4 and a molecular weight of 505.87 g/mol. Its IUPAC name is 2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;dihydrochloride
PubChem CID3068853
Molecular FormulaC23H31Cl3N2O4
Molecular Weight505.87 g/mol
Exact Mass504.13
IUPAC Name2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)COCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H29ClN2O4.2ClH/c24-21-8-6-20(7-9-21)23(19-4-2-1-3-5-19)26-12-10-25(11-13-26)14-15-29-16-17-30-18-22(27)28;;/h1-9,23H,10-18H2,(H,27,28);2*1H
InChIKeyZLLSILIWIOEGTJ-UHFFFAOYSA-N
XLogP4.01
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.87
LogP ≤ 54.01
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
(S)-Cetirizine
CID 150716
4-((4-Chlorophenyl)phenylmethyl)-1-piperazineethanol
CID 3419898

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;dihydrochloride?
The IUPAC name of 2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;dihydrochloride (CID 3068853) is 2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;dihydrochloride?
The canonical SMILES for 2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;dihydrochloride is Cl.Cl.O=C(O)COCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;dihydrochloride?
The InChIKey is ZLLSILIWIOEGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O4.2ClH/c24-21-8-6-20(7-9-21)23(19-4-2-1-3-5-19)26-12-10-25(11-13-26)14-15-29-16-17-30-18-22(27)28;;/h1-9,23H,10-18H2,(H,27,28);2*1H.
What are the key properties of 2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;dihydrochloride?
2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;dihydrochloride has a molecular weight of 505.87 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;dihydrochloride is sourced from PubChem (CID 3068853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).