2-(azocan-1-yl)-1-(3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone

C16H29N3O — CID 171359715

IUPAC2-(azocan-1-yl)-1-(3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone
SMILESO=C(CN1CCCCCCC1)N1CC2CCC1CNC2
InChIInChI=1S/C16H29N3O/c20-16(13-18-8-4-2-1-3-5-9-18)19-12-14-6-7-15(19)11-17-10-14/h14-15,17H,1-13H2
InChIKeyDYXXOSIGZAUFCZ-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.46
Rot. Bonds2

About 2-(azocan-1-yl)-1-(3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone

2-(azocan-1-yl)-1-(3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone (PubChem CID 171359715) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 2-(azocan-1-yl)-1-(3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone.

Molecular Properties

Compound Name2-(azocan-1-yl)-1-(3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone
PubChem CID171359715
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name2-(azocan-1-yl)-1-(3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone
SMILESO=C(CN1CCCCCCC1)N1CC2CCC1CNC2
InChIInChI=1S/C16H29N3O/c20-16(13-18-8-4-2-1-3-5-9-18)19-12-14-6-7-15(19)11-17-10-14/h14-15,17H,1-13H2
InChIKeyDYXXOSIGZAUFCZ-UHFFFAOYSA-N
XLogP1.46
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-1-(3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone?
The IUPAC name of 2-(azocan-1-yl)-1-(3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone (CID 171359715) is 2-(azocan-1-yl)-1-(3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone.
What is the SMILES notation for 2-(azocan-1-yl)-1-(3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone?
The canonical SMILES for 2-(azocan-1-yl)-1-(3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone is O=C(CN1CCCCCCC1)N1CC2CCC1CNC2.
What is the InChIKey of 2-(azocan-1-yl)-1-(3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone?
The InChIKey is DYXXOSIGZAUFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c20-16(13-18-8-4-2-1-3-5-9-18)19-12-14-6-7-15(19)11-17-10-14/h14-15,17H,1-13H2.
What are the key properties of 2-(azocan-1-yl)-1-(3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone?
2-(azocan-1-yl)-1-(3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone has a molecular weight of 279.43 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-1-(3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone is sourced from PubChem (CID 171359715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).