2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetic acid

C21H26N2O3 — CID 3068851

IUPAC2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetic acid
SMILESO=C(O)COCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H26N2O3/c24-20(25)17-26-16-15-22-11-13-23(14-12-22)21(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,21H,11-17H2,(H,24,25)
InChIKeyPCSREFRBRMMIHJ-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.49
Rot. Bonds8

About 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetic acid

2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetic acid (PubChem CID 3068851) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetic acid
PubChem CID3068851
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetic acid
SMILESO=C(O)COCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H26N2O3/c24-20(25)17-26-16-15-22-11-13-23(14-12-22)21(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,21H,11-17H2,(H,24,25)
InChIKeyPCSREFRBRMMIHJ-UHFFFAOYSA-N
XLogP2.49
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.49
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
Levocetirizine Dihydrochloride
CID 9955977
Levocetirizine
CID 1549000
2-(2-(4-((4-Chlorophenyl)phenylmethyl)-1-oxido-1-piperazinyl)ethoxy)acetic acid
CID 45038602
(S)-Cetirizine
CID 150716
Efletirizine
CID 66003
Decloxizine
CID 71135
Pibaxizine
CID 133875
Cyclizine Lactate
CID 71473
1-Benzyl-4-(2-phenylpropyl)piperazine;oxalic acid
CID 23724195
2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid hydrochloride
CID 9551858

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetic acid?
The IUPAC name of 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetic acid (CID 3068851) is 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetic acid?
The canonical SMILES for 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetic acid is O=C(O)COCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetic acid?
The InChIKey is PCSREFRBRMMIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c24-20(25)17-26-16-15-22-11-13-23(14-12-22)21(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,21H,11-17H2,(H,24,25).
What are the key properties of 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetic acid?
2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetic acid has a molecular weight of 354.45 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetic acid is sourced from PubChem (CID 3068851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).