1,4-bis[(4-ethylphenyl)methyl]piperazine;oxalic acid

C24H32N2O4 — CID 2901216

IUPAC1,4-bis[(4-ethylphenyl)methyl]piperazine;oxalic acid
SMILESCCc1ccc(CN2CCN(Cc3ccc(CC)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H30N2.C2H2O4/c1-3-19-5-9-21(10-6-19)17-23-13-15-24(16-14-23)18-22-11-7-20(4-2)8-12-22;3-1(4)2(5)6/h5-12H,3-4,13-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJSPXQOCBKBUVHN-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.28
Rot. Bonds6

About 1,4-bis[(4-ethylphenyl)methyl]piperazine;oxalic acid

1,4-bis[(4-ethylphenyl)methyl]piperazine;oxalic acid (PubChem CID 2901216) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1,4-bis[(4-ethylphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1,4-bis[(4-ethylphenyl)methyl]piperazine;oxalic acid
PubChem CID2901216
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name1,4-bis[(4-ethylphenyl)methyl]piperazine;oxalic acid
SMILESCCc1ccc(CN2CCN(Cc3ccc(CC)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H30N2.C2H2O4/c1-3-19-5-9-21(10-6-19)17-23-13-15-24(16-14-23)18-22-11-7-20(4-2)8-12-22;3-1(4)2(5)6/h5-12H,3-4,13-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJSPXQOCBKBUVHN-UHFFFAOYSA-N
XLogP3.28
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.28
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

Cyclizine Lactate
CID 71473
1-Benzyl-4-(2-phenylpropyl)piperazine;oxalic acid
CID 23724195
1-(2-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948901
1-(4-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948905
1-[(2-Fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 16195106
(4-Benzhydryl-piperazin-1-yl)-acetic acid
CID 4741586
Deschlorocetirizine
CID 3068851
Benzyl-(2-fluoro-benzyl)-methyl-amine
CID 654983
1-(4-Chlorobenzyl)-4-(3-methylbenzyl)piperazine oxalate
CID 2874471
1-(Benzylsulfonyl)-4-(4-ethylbenzyl)piperazine oxalate
CID 2900486
1-(4-Ethylbenzyl)-4-[4-(methylthio)benzyl]piperazine oxalate
CID 2901181
N-benzyl-1-(3-cyclohexen-1-ylmethyl)-N-ethyl-4-piperidinecarboxamide oxalate
CID 2903453

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-ethylphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1,4-bis[(4-ethylphenyl)methyl]piperazine;oxalic acid (CID 2901216) is 1,4-bis[(4-ethylphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1,4-bis[(4-ethylphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1,4-bis[(4-ethylphenyl)methyl]piperazine;oxalic acid is CCc1ccc(CN2CCN(Cc3ccc(CC)cc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1,4-bis[(4-ethylphenyl)methyl]piperazine;oxalic acid?
The InChIKey is JSPXQOCBKBUVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2.C2H2O4/c1-3-19-5-9-21(10-6-19)17-23-13-15-24(16-14-23)18-22-11-7-20(4-2)8-12-22;3-1(4)2(5)6/h5-12H,3-4,13-18H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1,4-bis[(4-ethylphenyl)methyl]piperazine;oxalic acid?
1,4-bis[(4-ethylphenyl)methyl]piperazine;oxalic acid has a molecular weight of 412.53 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4-ethylphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 2901216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).