1-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid

C17H25ClN2O4 — CID 17366723

IUPAC1-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
SMILESCCC(C)N1CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H23ClN2.C2H2O4/c1-3-13(2)18-10-8-17(9-11-18)12-14-4-6-15(16)7-5-14;3-1(4)2(5)6/h4-7,13H,3,8-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUYSGHOSTZFGSFF-UHFFFAOYSA-N
MW356.85 g/mol
LogP2.41
Rot. Bonds4

About 1-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid

1-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid (PubChem CID 17366723) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is 1-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
PubChem CID17366723
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC Name1-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
SMILESCCC(C)N1CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H23ClN2.C2H2O4/c1-3-13(2)18-10-8-17(9-11-18)12-14-4-6-15(16)7-5-14;3-1(4)2(5)6/h4-7,13H,3,8-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUYSGHOSTZFGSFF-UHFFFAOYSA-N
XLogP2.41
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.41
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
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 dihydrochloride, (S)-
CID 11754067
1-(4-Chlorobenzyl)-4-(3-methylbenzyl)piperazine oxalate
CID 2874471
1-[4-(4-Chloro-benzyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 2880185

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid (CID 17366723) is 1-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid is CCC(C)N1CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid?
The InChIKey is UYSGHOSTZFGSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2.C2H2O4/c1-3-13(2)18-10-8-17(9-11-18)12-14-4-6-15(16)7-5-14;3-1(4)2(5)6/h4-7,13H,3,8-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid?
1-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid has a molecular weight of 356.85 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17366723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).