5,11-dimethyl-1-oxa-5,8,11-triazacyclotetradecane

C12H27N3O — CID 20610192

IUPAC5,11-dimethyl-1-oxa-5,8,11-triazacyclotetradecane
SMILESCN1CCCOCCCN(C)CCNCC1
InChIInChI=1S/C12H27N3O/c1-14-7-3-11-16-12-4-8-15(2)10-6-13-5-9-14/h13H,3-12H2,1-2H3
InChIKeyKHOBQUNVIVGCOB-UHFFFAOYSA-N
MW229.37 g/mol
LogP0.25
Rot. Bonds

About 5,11-dimethyl-1-oxa-5,8,11-triazacyclotetradecane

5,11-dimethyl-1-oxa-5,8,11-triazacyclotetradecane (PubChem CID 20610192) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 5,11-dimethyl-1-oxa-5,8,11-triazacyclotetradecane.

Molecular Properties

Compound Name5,11-dimethyl-1-oxa-5,8,11-triazacyclotetradecane
PubChem CID20610192
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name5,11-dimethyl-1-oxa-5,8,11-triazacyclotetradecane
SMILESCN1CCCOCCCN(C)CCNCC1
InChIInChI=1S/C12H27N3O/c1-14-7-3-11-16-12-4-8-15(2)10-6-13-5-9-14/h13H,3-12H2,1-2H3
InChIKeyKHOBQUNVIVGCOB-UHFFFAOYSA-N
XLogP0.25
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,11-dimethyl-1-oxa-5,8,11-triazacyclotetradecane?
The IUPAC name of 5,11-dimethyl-1-oxa-5,8,11-triazacyclotetradecane (CID 20610192) is 5,11-dimethyl-1-oxa-5,8,11-triazacyclotetradecane.
What is the SMILES notation for 5,11-dimethyl-1-oxa-5,8,11-triazacyclotetradecane?
The canonical SMILES for 5,11-dimethyl-1-oxa-5,8,11-triazacyclotetradecane is CN1CCCOCCCN(C)CCNCC1.
What is the InChIKey of 5,11-dimethyl-1-oxa-5,8,11-triazacyclotetradecane?
The InChIKey is KHOBQUNVIVGCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-14-7-3-11-16-12-4-8-15(2)10-6-13-5-9-14/h13H,3-12H2,1-2H3.
What are the key properties of 5,11-dimethyl-1-oxa-5,8,11-triazacyclotetradecane?
5,11-dimethyl-1-oxa-5,8,11-triazacyclotetradecane has a molecular weight of 229.37 g/mol, XLogP of 0.25, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dimethyl-1-oxa-5,8,11-triazacyclotetradecane is sourced from PubChem (CID 20610192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).