[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid

C22H32N2O7 — CID 663226

IUPAC[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESCOc1ccc(OC)c(CN2CCCC(C(=O)N3CCCCC3)C2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H30N2O3.C2H2O4/c1-24-18-8-9-19(25-2)17(13-18)15-21-10-6-7-16(14-21)20(23)22-11-4-3-5-12-22;3-1(4)2(5)6/h8-9,13,16H,3-7,10-12,14-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXVBUIVZTAJHJOA-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.08
Rot. Bonds5

About [1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid

[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid (PubChem CID 663226) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is [1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
PubChem CID663226
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Name[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESCOc1ccc(OC)c(CN2CCCC(C(=O)N3CCCCC3)C2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H30N2O3.C2H2O4/c1-24-18-8-9-19(25-2)17(13-18)15-21-10-6-7-16(14-21)20(23)22-11-4-3-5-12-22;3-1(4)2(5)6/h8-9,13,16H,3-7,10-12,14-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXVBUIVZTAJHJOA-UHFFFAOYSA-N
XLogP2.08
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The IUPAC name of [1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid (CID 663226) is [1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid.
What is the SMILES notation for [1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The canonical SMILES for [1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid is COc1ccc(OC)c(CN2CCCC(C(=O)N3CCCCC3)C2)c1.O=C(O)C(=O)O.
What is the InChIKey of [1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The InChIKey is XVBUIVZTAJHJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3.C2H2O4/c1-24-18-8-9-19(25-2)17(13-18)15-21-10-6-7-16(14-21)20(23)22-11-4-3-5-12-22;3-1(4)2(5)6/h8-9,13,16H,3-7,10-12,14-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of [1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid has a molecular weight of 436.51 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid is sourced from PubChem (CID 663226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).