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

C20H22BrClN2O4 — CID 2873915

IUPAC1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid
SMILESClc1cccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H20BrClN2.C2H2O4/c19-17-6-4-15(5-7-17)13-21-8-10-22(11-9-21)14-16-2-1-3-18(20)12-16;3-1(4)2(5)6/h1-7,12H,8-11,13-14H2;(H,3,4)(H,5,6)
InChIKeyJIFPFNRCXHQYIB-UHFFFAOYSA-N
MW469.76 g/mol
LogP3.58
Rot. Bonds4

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

1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid (PubChem CID 2873915) has the molecular formula C20H22BrClN2O4 and a molecular weight of 469.76 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid
PubChem CID2873915
Molecular FormulaC20H22BrClN2O4
Molecular Weight469.76 g/mol
Exact Mass468.05
IUPAC Name1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid
SMILESClc1cccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H20BrClN2.C2H2O4/c19-17-6-4-15(5-7-17)13-21-8-10-22(11-9-21)14-16-2-1-3-18(20)12-16;3-1(4)2(5)6/h1-7,12H,8-11,13-14H2;(H,3,4)(H,5,6)
InChIKeyJIFPFNRCXHQYIB-UHFFFAOYSA-N
XLogP3.58
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.76
LogP ≤ 53.58
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

1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
N-(4-bromophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 17377817
1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366705
(5-bromo-2-fluorophenyl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642632
1-[(4-bromophenyl)methyl]-4-[(2-chlorophenyl)methyl]piperazine;oxalic acid
CID 90486163
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 648267
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid
CID 52994628
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 80675337
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid (CID 2873915) is 1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid is Clc1cccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid?
The InChIKey is JIFPFNRCXHQYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN2.C2H2O4/c19-17-6-4-15(5-7-17)13-21-8-10-22(11-9-21)14-16-2-1-3-18(20)12-16;3-1(4)2(5)6/h1-7,12H,8-11,13-14H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid?
1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid has a molecular weight of 469.76 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 2873915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).