1-[(2-Chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid

C23H29ClN2O7 — CID 126476486

IUPAC1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOC1=CC(=CC(=C1OC)OC)CN2CCN(CC2)CC3=CC=CC=C3Cl.C(=O)(C(=O)O)O
InChIInChI=1S/C21H27ClN2O3.C2H2O4/c1-25-19-12-16(13-20(26-2)21(19)27-3)14-23-8-10-24(11-9-23)15-17-6-4-5-7-18(17)22;3-1(4)2(5)6/h4-7,12-13H,8-11,14-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyKAUCVWTZMUZNOO-UHFFFAOYSA-N
MW480.90 g/mol
LogP—
Rot. Bonds8

About 1-[(2-Chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid

1-[(2-Chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 126476486) has the molecular formula C23H29ClN2O7 and a molecular weight of 480.90 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2-Chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID126476486
Molecular FormulaC23H29ClN2O7
Molecular Weight480.90 g/mol
Exact Mass480.17
IUPAC Name1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOC1=CC(=CC(=C1OC)OC)CN2CCN(CC2)CC3=CC=CC=C3Cl.C(=O)(C(=O)O)O
InChIInChI=1S/C21H27ClN2O3.C2H2O4/c1-25-19-12-16(13-20(26-2)21(19)27-3)14-23-8-10-24(11-9-23)15-17-6-4-5-7-18(17)22;3-1(4)2(5)6/h4-7,12-13H,8-11,14-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyKAUCVWTZMUZNOO-UHFFFAOYSA-N
XLogP—
TPSA109.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity491

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(2-Chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(2-Chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (CID 126476486) is 1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(2-Chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(2-Chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is COC1=CC(=CC(=C1OC)OC)CN2CCN(CC2)CC3=CC=CC=C3Cl.C(=O)(C(=O)O)O.
What is the InChIKey of 1-[(2-Chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is KAUCVWTZMUZNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3.C2H2O4/c1-25-19-12-16(13-20(26-2)21(19)27-3)14-23-8-10-24(11-9-23)15-17-6-4-5-7-18(17)22;3-1(4)2(5)6/h4-7,12-13H,8-11,14-15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-Chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
1-[(2-Chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 480.90 g/mol, XLogP of not available, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-Chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 126476486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).