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

C22H27FN2O6 — CID 91969612

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
SMILESCOc1cccc(CN2CCN(Cc3cccc(F)c3)CC2)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H25FN2O2.C2H2O4/c1-24-19-8-4-6-17(20(19)25-2)15-23-11-9-22(10-12-23)14-16-5-3-7-18(21)13-16;3-1(4)2(5)6/h3-8,13H,9-12,14-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZLGQSZZLGDSMJZ-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.32
Rot. Bonds6

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

1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid (PubChem CID 91969612) has the molecular formula C22H27FN2O6 and a molecular weight of 434.46 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
PubChem CID91969612
Molecular FormulaC22H27FN2O6
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
SMILESCOc1cccc(CN2CCN(Cc3cccc(F)c3)CC2)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H25FN2O2.C2H2O4/c1-24-19-8-4-6-17(20(19)25-2)15-23-11-9-22(10-12-23)14-16-5-3-7-18(21)13-16;3-1(4)2(5)6/h3-8,13H,9-12,14-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZLGQSZZLGDSMJZ-UHFFFAOYSA-N
XLogP2.32
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.32
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-[(2,3-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 17366969
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367093
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 770198
1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328266
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476430
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 2880183
(3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366596
1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17366351
(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-[(3-fluorophenyl)methyl]morpholine
CID 29185207
1-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 792533
N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpiperidin-4-amine;oxalic acid
CID 17369350

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid (CID 91969612) is 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid is COc1cccc(CN2CCN(Cc3cccc(F)c3)CC2)c1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid?
The InChIKey is ZLGQSZZLGDSMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2.C2H2O4/c1-24-19-8-4-6-17(20(19)25-2)15-23-11-9-22(10-12-23)14-16-5-3-7-18(21)13-16;3-1(4)2(5)6/h3-8,13H,9-12,14-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid?
1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid has a molecular weight of 434.46 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 91969612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).