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

C21H25ClN2O4 — CID 2874471

IUPAC1-[(4-chlorophenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
SMILESCc1cccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H23ClN2.C2H2O4/c1-16-3-2-4-18(13-16)15-22-11-9-21(10-12-22)14-17-5-7-19(20)8-6-17;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyUVBZTUXCXKVECC-UHFFFAOYSA-N
MW404.89 g/mol
LogP3.12
Rot. Bonds4

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

1-[(4-chlorophenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine;oxalic acid (PubChem CID 2874471) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
PubChem CID2874471
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name1-[(4-chlorophenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
SMILESCc1cccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H23ClN2.C2H2O4/c1-16-3-2-4-18(13-16)15-22-11-9-21(10-12-22)14-17-5-7-19(20)8-6-17;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyUVBZTUXCXKVECC-UHFFFAOYSA-N
XLogP3.12
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.12
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-[(4-chlorophenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine;oxalic acid (CID 2874471) is 1-[(4-chlorophenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine;oxalic acid is Cc1cccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine;oxalic acid?
The InChIKey is UVBZTUXCXKVECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2.C2H2O4/c1-16-3-2-4-18(13-16)15-22-11-9-21(10-12-22)14-17-5-7-19(20)8-6-17;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine;oxalic acid?
1-[(4-chlorophenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine;oxalic acid has a molecular weight of 404.89 g/mol, XLogP of 3.12, 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-[(3-methylphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 2874471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).