1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid

C21H27N3O6 — CID 17385208

IUPAC1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
SMILESCOc1ccc(OC)c(CN2CCN(Cc3ccncc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H25N3O2.C2H2O4/c1-23-18-3-4-19(24-2)17(13-18)15-22-11-9-21(10-12-22)14-16-5-7-20-8-6-16;3-1(4)2(5)6/h3-8,13H,9-12,14-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIHGJHSBOFNJBOX-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.57
Rot. Bonds6

About 1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid

1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid (PubChem CID 17385208) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
PubChem CID17385208
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
SMILESCOc1ccc(OC)c(CN2CCN(Cc3ccncc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H25N3O2.C2H2O4/c1-23-18-3-4-19(24-2)17(13-18)15-22-11-9-21(10-12-22)14-16-5-7-20-8-6-16;3-1(4)2(5)6/h3-8,13H,9-12,14-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIHGJHSBOFNJBOX-UHFFFAOYSA-N
XLogP1.57
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 24761997
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide
CID 30986347
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
CID 112844802
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367259
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17385092
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
(2-bromo-5-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856193
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 30735955
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 9452417
1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 90486139
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid (CID 17385208) is 1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid is COc1ccc(OC)c(CN2CCN(Cc3ccncc3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid?
The InChIKey is IHGJHSBOFNJBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.C2H2O4/c1-23-18-3-4-19(24-2)17(13-18)15-22-11-9-21(10-12-22)14-16-5-7-20-8-6-16;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-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid?
1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid has a molecular weight of 417.46 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid is sourced from PubChem (CID 17385208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).