bis(1-methyl-3-phenylpiperidin-4-yl) oxalate

C26H32N2O4 — CID 57154321

IUPACbis(1-methyl-3-phenylpiperidin-4-yl) oxalate
SMILESCN1CCC(OC(=O)C(=O)OC2CCN(C)CC2c2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C26H32N2O4/c1-27-15-13-23(21(17-27)19-9-5-3-6-10-19)31-25(29)26(30)32-24-14-16-28(2)18-22(24)20-11-7-4-8-12-20/h3-12,21-24H,13-18H2,1-2H3
InChIKeyQGGIPWKACBFWLP-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.05
Rot. Bonds4

About bis(1-methyl-3-phenylpiperidin-4-yl) oxalate

bis(1-methyl-3-phenylpiperidin-4-yl) oxalate (PubChem CID 57154321) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is bis(1-methyl-3-phenylpiperidin-4-yl) oxalate.

Molecular Properties

Compound Namebis(1-methyl-3-phenylpiperidin-4-yl) oxalate
PubChem CID57154321
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Namebis(1-methyl-3-phenylpiperidin-4-yl) oxalate
SMILESCN1CCC(OC(=O)C(=O)OC2CCN(C)CC2c2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C26H32N2O4/c1-27-15-13-23(21(17-27)19-9-5-3-6-10-19)31-25(29)26(30)32-24-14-16-28(2)18-22(24)20-11-7-4-8-12-20/h3-12,21-24H,13-18H2,1-2H3
InChIKeyQGGIPWKACBFWLP-UHFFFAOYSA-N
XLogP3.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.05
H-Bond Donors ≤ 50
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 bis(1-methyl-3-phenylpiperidin-4-yl) oxalate?
The IUPAC name of bis(1-methyl-3-phenylpiperidin-4-yl) oxalate (CID 57154321) is bis(1-methyl-3-phenylpiperidin-4-yl) oxalate.
What is the SMILES notation for bis(1-methyl-3-phenylpiperidin-4-yl) oxalate?
The canonical SMILES for bis(1-methyl-3-phenylpiperidin-4-yl) oxalate is CN1CCC(OC(=O)C(=O)OC2CCN(C)CC2c2ccccc2)C(c2ccccc2)C1.
What is the InChIKey of bis(1-methyl-3-phenylpiperidin-4-yl) oxalate?
The InChIKey is QGGIPWKACBFWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-27-15-13-23(21(17-27)19-9-5-3-6-10-19)31-25(29)26(30)32-24-14-16-28(2)18-22(24)20-11-7-4-8-12-20/h3-12,21-24H,13-18H2,1-2H3.
What are the key properties of bis(1-methyl-3-phenylpiperidin-4-yl) oxalate?
bis(1-methyl-3-phenylpiperidin-4-yl) oxalate has a molecular weight of 436.55 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methyl-3-phenylpiperidin-4-yl) oxalate is sourced from PubChem (CID 57154321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).