4,10-dibenzyl-1,7-dioxa-4,10-diazacyclododecane

C22H30N2O2 — CID 988725

IUPAC4,10-dibenzyl-1,7-dioxa-4,10-diazacyclododecane
SMILESc1ccc(CN2CCOCCN(Cc3ccccc3)CCOCC2)cc1
InChIInChI=1S/C22H30N2O2/c1-3-7-21(8-4-1)19-23-11-15-25-17-13-24(14-18-26-16-12-23)20-22-9-5-2-6-10-22/h1-10H,11-20H2
InChIKeyORNZFALTEDJMDJ-UHFFFAOYSA-N
MW354.49 g/mol
LogP3.04
Rot. Bonds4

About 4,10-dibenzyl-1,7-dioxa-4,10-diazacyclododecane

4,10-dibenzyl-1,7-dioxa-4,10-diazacyclododecane (PubChem CID 988725) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 4,10-dibenzyl-1,7-dioxa-4,10-diazacyclododecane.

Molecular Properties

Compound Name4,10-dibenzyl-1,7-dioxa-4,10-diazacyclododecane
PubChem CID988725
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name4,10-dibenzyl-1,7-dioxa-4,10-diazacyclododecane
SMILESc1ccc(CN2CCOCCN(Cc3ccccc3)CCOCC2)cc1
InChIInChI=1S/C22H30N2O2/c1-3-7-21(8-4-1)19-23-11-15-25-17-13-24(14-18-26-16-12-23)20-22-9-5-2-6-10-22/h1-10H,11-20H2
InChIKeyORNZFALTEDJMDJ-UHFFFAOYSA-N
XLogP3.04
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,10-dibenzyl-1,7-dioxa-4,10-diazacyclododecane?
The IUPAC name of 4,10-dibenzyl-1,7-dioxa-4,10-diazacyclododecane (CID 988725) is 4,10-dibenzyl-1,7-dioxa-4,10-diazacyclododecane.
What is the SMILES notation for 4,10-dibenzyl-1,7-dioxa-4,10-diazacyclododecane?
The canonical SMILES for 4,10-dibenzyl-1,7-dioxa-4,10-diazacyclododecane is c1ccc(CN2CCOCCN(Cc3ccccc3)CCOCC2)cc1.
What is the InChIKey of 4,10-dibenzyl-1,7-dioxa-4,10-diazacyclododecane?
The InChIKey is ORNZFALTEDJMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-3-7-21(8-4-1)19-23-11-15-25-17-13-24(14-18-26-16-12-23)20-22-9-5-2-6-10-22/h1-10H,11-20H2.
What are the key properties of 4,10-dibenzyl-1,7-dioxa-4,10-diazacyclododecane?
4,10-dibenzyl-1,7-dioxa-4,10-diazacyclododecane has a molecular weight of 354.49 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dibenzyl-1,7-dioxa-4,10-diazacyclododecane is sourced from PubChem (CID 988725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).