1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid

C22H27ClN2O6 — CID 17367093

IUPAC1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cccc(CN2CCN(Cc3ccccc3Cl)CC2)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H25ClN2O2.C2H2O4/c1-24-19-9-5-7-17(20(19)25-2)15-23-12-10-22(11-13-23)14-16-6-3-4-8-18(16)21;3-1(4)2(5)6/h3-9H,10-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHBUZLLQZRTYMED-UHFFFAOYSA-N
MW450.92 g/mol
LogP2.83
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid

1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 17367093) has the molecular formula C22H27ClN2O6 and a molecular weight of 450.92 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID17367093
Molecular FormulaC22H27ClN2O6
Molecular Weight450.92 g/mol
Exact Mass450.16
IUPAC Name1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cccc(CN2CCN(Cc3ccccc3Cl)CC2)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H25ClN2O2.C2H2O4/c1-24-19-9-5-7-17(20(19)25-2)15-23-12-10-22(11-13-23)14-16-6-3-4-8-18(16)21;3-1(4)2(5)6/h3-9H,10-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHBUZLLQZRTYMED-UHFFFAOYSA-N
XLogP2.83
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine
CID 1126217
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 17366969
1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476486
1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328266
1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17366351
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 770198
1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
CID 91969612
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
CID 2903445
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476430
1-[(2,3-dimethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid
CID 123132441
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
CID 2223715
1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 90483389

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid (CID 17367093) is 1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid is COc1cccc(CN2CCN(Cc3ccccc3Cl)CC2)c1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is HBUZLLQZRTYMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2.C2H2O4/c1-24-19-9-5-7-17(20(19)25-2)15-23-12-10-22(11-13-23)14-16-6-3-4-8-18(16)21;3-1(4)2(5)6/h3-9H,10-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid?
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 450.92 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17367093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).