1-[(4-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid

C22H27ClN2O4 — CID 17366721

IUPAC1-[(4-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid
SMILESClc1ccc(CN2CCN(CCCc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H25ClN2.C2H2O4/c21-20-10-8-19(9-11-20)17-23-15-13-22(14-16-23)12-4-7-18-5-2-1-3-6-18;3-1(4)2(5)6/h1-3,5-6,8-11H,4,7,12-17H2;(H,3,4)(H,5,6)
InChIKeyXKYXLGJGSXMMEG-UHFFFAOYSA-N
MW418.92 g/mol
LogP3.25
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid

1-[(4-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid (PubChem CID 17366721) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid
PubChem CID17366721
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name1-[(4-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid
SMILESClc1ccc(CN2CCN(CCCc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H25ClN2.C2H2O4/c21-20-10-8-19(9-11-20)17-23-15-13-22(14-16-23)12-4-7-18-5-2-1-3-6-18;3-1(4)2(5)6/h1-3,5-6,8-11H,4,7,12-17H2;(H,3,4)(H,5,6)
InChIKeyXKYXLGJGSXMMEG-UHFFFAOYSA-N
XLogP3.25
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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
1-[(4-Chlorophenyl)methyl]azepane;oxalic acid
CID 23724162
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
Acetic acid, (2-(2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)ethoxy)-, dihydrochloride
CID 3068853
Cetirizine potassium
CID 23711638
Cetirizine dihydrochloride, (S)-
CID 11754067

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid (CID 17366721) is 1-[(4-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid is Clc1ccc(CN2CCN(CCCc3ccccc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid?
The InChIKey is XKYXLGJGSXMMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2.C2H2O4/c21-20-10-8-19(9-11-20)17-23-15-13-22(14-16-23)12-4-7-18-5-2-1-3-6-18;3-1(4)2(5)6/h1-3,5-6,8-11H,4,7,12-17H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid?
1-[(4-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid has a molecular weight of 418.92 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid is sourced from PubChem (CID 17366721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).