1-(azocan-1-yl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone

C16H29N3O — CID 81491129

IUPAC1-(azocan-1-yl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
SMILESO=C(CN1CCC2CCC(C1)N2)N1CCCCCCC1
InChIInChI=1S/C16H29N3O/c20-16(19-9-4-2-1-3-5-10-19)13-18-11-8-14-6-7-15(12-18)17-14/h14-15,17H,1-13H2
InChIKeyIUIIHHOZMJHETI-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.61
Rot. Bonds2

About 1-(azocan-1-yl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone

1-(azocan-1-yl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone (PubChem CID 81491129) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
PubChem CID81491129
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name1-(azocan-1-yl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
SMILESO=C(CN1CCC2CCC(C1)N2)N1CCCCCCC1
InChIInChI=1S/C16H29N3O/c20-16(19-9-4-2-1-3-5-10-19)13-18-11-8-14-6-7-15(12-18)17-14/h14-15,17H,1-13H2
InChIKeyIUIIHHOZMJHETI-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-1-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 78962281
1-(azocan-1-yl)-2-(3-hydroxypyrrolidin-1-yl)ethanone
CID 62917489
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-(2,6-dimethylpiperidin-1-yl)ethanone;hydrochloride
CID 119927631
2-[(3S)-3-aminopyrrolidin-1-yl]-1-piperidin-1-ylethanone;hydrochloride
CID 119933833
N-cyclohexyl-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-methylacetamide
CID 81490380
2-[(3R)-3-aminopyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 94340668
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
CID 175826880
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119836910
1-(azepan-1-yl)-2-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 129367078
1-(azocan-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107226024
1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-4-carboxylic acid
CID 43441474
2-(3-aminopiperidin-1-yl)-1-(azepan-1-yl)ethanone
CID 61296313

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
The IUPAC name of 1-(azocan-1-yl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone (CID 81491129) is 1-(azocan-1-yl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone is O=C(CN1CCC2CCC(C1)N2)N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
The InChIKey is IUIIHHOZMJHETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c20-16(19-9-4-2-1-3-5-10-19)13-18-11-8-14-6-7-15(12-18)17-14/h14-15,17H,1-13H2.
What are the key properties of 1-(azocan-1-yl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
1-(azocan-1-yl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone has a molecular weight of 279.43 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone is sourced from PubChem (CID 81491129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).