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

C16H22N2O — CID 22057902

IUPAC1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
SMILESCC(=O)N1CCC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C16H22N2O/c1-13(19)17-10-9-15-7-8-16(12-17)18(15)11-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3
InChIKeyQSJRLTIPBTXSQN-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.27
Rot. Bonds2

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

1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone (PubChem CID 22057902) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone.

Molecular Properties

Compound Name1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
PubChem CID22057902
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
SMILESCC(=O)N1CCC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C16H22N2O/c1-13(19)17-10-9-15-7-8-16(12-17)18(15)11-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3
InChIKeyQSJRLTIPBTXSQN-UHFFFAOYSA-N
XLogP2.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
CID 69225043
1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone
CID 59813959
1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one
CID 110071794
methyl 3-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]piperidine-1-carboxylate
CID 86937356
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
(1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70746571
benzyl (3S)-1-acetylpyrrolidine-3-carboxylate
CID 157025963
1-[(1R,14S)-17-benzyl-3-(4-ethylthiadiazole-5-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 110065957
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methylprop-2-en-1-one
CID 171938910
[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-methylpiperidin-4-yl)methanone
CID 110063202
1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 133072959

Frequently Asked Questions

What is the IUPAC name of 1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
The IUPAC name of 1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone (CID 22057902) is 1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone.
What is the SMILES notation for 1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
The canonical SMILES for 1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone is CC(=O)N1CCC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
The InChIKey is QSJRLTIPBTXSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13(19)17-10-9-15-7-8-16(12-17)18(15)11-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3.
What are the key properties of 1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone has a molecular weight of 258.37 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone is sourced from PubChem (CID 22057902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).