1-[(4-chlorophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid

C20H27ClN2O4 — CID 17366722

IUPAC1-[(4-chlorophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
SMILESClc1ccc(CN2CCN(CC3CC=CCC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H25ClN2.C2H2O4/c19-18-8-6-17(7-9-18)15-21-12-10-20(11-13-21)14-16-4-2-1-3-5-16;3-1(4)2(5)6/h1-2,6-9,16H,3-5,10-15H2;(H,3,4)(H,5,6)
InChIKeyXVEWRLIGRMWYNZ-UHFFFAOYSA-N
MW394.90 g/mol
LogP2.97
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid

1-[(4-chlorophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid (PubChem CID 17366722) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
PubChem CID17366722
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Name1-[(4-chlorophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
SMILESClc1ccc(CN2CCN(CC3CC=CCC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H25ClN2.C2H2O4/c19-18-8-6-17(7-9-18)15-21-12-10-20(11-13-21)14-16-4-2-1-3-5-16;3-1(4)2(5)6/h1-2,6-9,16H,3-5,10-15H2;(H,3,4)(H,5,6)
InChIKeyXVEWRLIGRMWYNZ-UHFFFAOYSA-N
XLogP2.97
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Cetirizine
CID 2678
Cetirizine Hydrochloride
CID 55182
Levocetirizine Dihydrochloride
CID 9955977
Levocetirizine
CID 1549000
(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
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidine-3-carboxamide;oxalic acid
CID 9551041

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid (CID 17366722) is 1-[(4-chlorophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid is Clc1ccc(CN2CCN(CC3CC=CCC3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid?
The InChIKey is XVEWRLIGRMWYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2.C2H2O4/c19-18-8-6-17(7-9-18)15-21-12-10-20(11-13-21)14-16-4-2-1-3-5-16;3-1(4)2(5)6/h1-2,6-9,16H,3-5,10-15H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid?
1-[(4-chlorophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid has a molecular weight of 394.90 g/mol, XLogP of 2.97, 4 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-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid is sourced from PubChem (CID 17366722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).