bis(2-piperidin-4-ylpropan-2-yl) 3-methylhexanedioate

C23H42N2O4 — CID 155075567

IUPACbis(2-piperidin-4-ylpropan-2-yl) 3-methylhexanedioate
SMILESCC(CCC(=O)OC(C)(C)C1CCNCC1)CC(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C23H42N2O4/c1-17(16-21(27)29-23(4,5)19-10-14-25-15-11-19)6-7-20(26)28-22(2,3)18-8-12-24-13-9-18/h17-19,24-25H,6-16H2,1-5H3
InChIKeyHCORUEDXJAFRSX-UHFFFAOYSA-N
MW410.60 g/mol
LogP3.44
Rot. Bonds9

About bis(2-piperidin-4-ylpropan-2-yl) 3-methylhexanedioate

bis(2-piperidin-4-ylpropan-2-yl) 3-methylhexanedioate (PubChem CID 155075567) has the molecular formula C23H42N2O4 and a molecular weight of 410.60 g/mol. Its IUPAC name is bis(2-piperidin-4-ylpropan-2-yl) 3-methylhexanedioate.

Molecular Properties

Compound Namebis(2-piperidin-4-ylpropan-2-yl) 3-methylhexanedioate
PubChem CID155075567
Molecular FormulaC23H42N2O4
Molecular Weight410.60 g/mol
Exact Mass410.31
IUPAC Namebis(2-piperidin-4-ylpropan-2-yl) 3-methylhexanedioate
SMILESCC(CCC(=O)OC(C)(C)C1CCNCC1)CC(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C23H42N2O4/c1-17(16-21(27)29-23(4,5)19-10-14-25-15-11-19)6-7-20(26)28-22(2,3)18-8-12-24-13-9-18/h17-19,24-25H,6-16H2,1-5H3
InChIKeyHCORUEDXJAFRSX-UHFFFAOYSA-N
XLogP3.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2-piperidin-4-ylpropan-2-yl) 3-methylhexanedioate?
The IUPAC name of bis(2-piperidin-4-ylpropan-2-yl) 3-methylhexanedioate (CID 155075567) is bis(2-piperidin-4-ylpropan-2-yl) 3-methylhexanedioate.
What is the SMILES notation for bis(2-piperidin-4-ylpropan-2-yl) 3-methylhexanedioate?
The canonical SMILES for bis(2-piperidin-4-ylpropan-2-yl) 3-methylhexanedioate is CC(CCC(=O)OC(C)(C)C1CCNCC1)CC(=O)OC(C)(C)C1CCNCC1.
What is the InChIKey of bis(2-piperidin-4-ylpropan-2-yl) 3-methylhexanedioate?
The InChIKey is HCORUEDXJAFRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O4/c1-17(16-21(27)29-23(4,5)19-10-14-25-15-11-19)6-7-20(26)28-22(2,3)18-8-12-24-13-9-18/h17-19,24-25H,6-16H2,1-5H3.
What are the key properties of bis(2-piperidin-4-ylpropan-2-yl) 3-methylhexanedioate?
bis(2-piperidin-4-ylpropan-2-yl) 3-methylhexanedioate has a molecular weight of 410.60 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-piperidin-4-ylpropan-2-yl) 3-methylhexanedioate is sourced from PubChem (CID 155075567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).