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

C22H27ClN2O4 — CID 2878612

IUPAC1-[(3-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
SMILESCCc1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H25ClN2.C2H2O4/c1-2-17-6-8-18(9-7-17)15-22-10-12-23(13-11-22)16-19-4-3-5-20(21)14-19;3-1(4)2(5)6/h3-9,14H,2,10-13,15-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyDCXSRIRGMTXQKJ-UHFFFAOYSA-N
MW418.92 g/mol
LogP3.38
Rot. Bonds5

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

1-[(3-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid (PubChem CID 2878612) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
PubChem CID2878612
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name1-[(3-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
SMILESCCc1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H25ClN2.C2H2O4/c1-2-17-6-8-18(9-7-17)15-22-10-12-23(13-11-22)16-19-4-3-5-20(21)14-19;3-1(4)2(5)6/h3-9,14H,2,10-13,15-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyDCXSRIRGMTXQKJ-UHFFFAOYSA-N
XLogP3.38
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid (CID 2878612) is 1-[(3-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid is CCc1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid?
The InChIKey is DCXSRIRGMTXQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2.C2H2O4/c1-2-17-6-8-18(9-7-17)15-22-10-12-23(13-11-22)16-19-4-3-5-20(21)14-19;3-1(4)2(5)6/h3-9,14H,2,10-13,15-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid?
1-[(3-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid has a molecular weight of 418.92 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 2878612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).