bis[1,1-di(piperidin-1-yl)ethyl] carbonate

C25H46N4O3 — CID 67574010

IUPACbis[1,1-di(piperidin-1-yl)ethyl] carbonate
SMILESCC(OC(=O)OC(C)(N1CCCCC1)N1CCCCC1)(N1CCCCC1)N1CCCCC1
InChIInChI=1S/C25H46N4O3/c1-24(26-15-7-3-8-16-26,27-17-9-4-10-18-27)31-23(30)32-25(2,28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-22H2,1-2H3
InChIKeyXMBMCMBKICGWKV-UHFFFAOYSA-N
MW450.67 g/mol
LogP4.43
Rot. Bonds6

About bis[1,1-di(piperidin-1-yl)ethyl] carbonate

bis[1,1-di(piperidin-1-yl)ethyl] carbonate (PubChem CID 67574010) has the molecular formula C25H46N4O3 and a molecular weight of 450.67 g/mol. Its IUPAC name is bis[1,1-di(piperidin-1-yl)ethyl] carbonate.

Molecular Properties

Compound Namebis[1,1-di(piperidin-1-yl)ethyl] carbonate
PubChem CID67574010
Molecular FormulaC25H46N4O3
Molecular Weight450.67 g/mol
Exact Mass450.36
IUPAC Namebis[1,1-di(piperidin-1-yl)ethyl] carbonate
SMILESCC(OC(=O)OC(C)(N1CCCCC1)N1CCCCC1)(N1CCCCC1)N1CCCCC1
InChIInChI=1S/C25H46N4O3/c1-24(26-15-7-3-8-16-26,27-17-9-4-10-18-27)31-23(30)32-25(2,28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-22H2,1-2H3
InChIKeyXMBMCMBKICGWKV-UHFFFAOYSA-N
XLogP4.43
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.67
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[1,1-di(piperidin-1-yl)ethyl] carbonate?
The IUPAC name of bis[1,1-di(piperidin-1-yl)ethyl] carbonate (CID 67574010) is bis[1,1-di(piperidin-1-yl)ethyl] carbonate.
What is the SMILES notation for bis[1,1-di(piperidin-1-yl)ethyl] carbonate?
The canonical SMILES for bis[1,1-di(piperidin-1-yl)ethyl] carbonate is CC(OC(=O)OC(C)(N1CCCCC1)N1CCCCC1)(N1CCCCC1)N1CCCCC1.
What is the InChIKey of bis[1,1-di(piperidin-1-yl)ethyl] carbonate?
The InChIKey is XMBMCMBKICGWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N4O3/c1-24(26-15-7-3-8-16-26,27-17-9-4-10-18-27)31-23(30)32-25(2,28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-22H2,1-2H3.
What are the key properties of bis[1,1-di(piperidin-1-yl)ethyl] carbonate?
bis[1,1-di(piperidin-1-yl)ethyl] carbonate has a molecular weight of 450.67 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1,1-di(piperidin-1-yl)ethyl] carbonate is sourced from PubChem (CID 67574010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).