1-[3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]ethanone

C14H18N2O — CID 84793801

IUPAC1-[3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]ethanone
SMILESCC(=O)c1cccc(CN2CC3CC(C2)N3)c1
InChIInChI=1S/C14H18N2O/c1-10(17)12-4-2-3-11(5-12)7-16-8-13-6-14(9-16)15-13/h2-5,13-15H,6-9H2,1H3
InChIKeyMBSOMCFZWNVOGB-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.44
Rot. Bonds3

About 1-[3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]ethanone

1-[3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]ethanone (PubChem CID 84793801) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-[3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]ethanone
PubChem CID84793801
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name1-[3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]ethanone
SMILESCC(=O)c1cccc(CN2CC3CC(C2)N3)c1
InChIInChI=1S/C14H18N2O/c1-10(17)12-4-2-3-11(5-12)7-16-8-13-6-14(9-16)15-13/h2-5,13-15H,6-9H2,1H3
InChIKeyMBSOMCFZWNVOGB-UHFFFAOYSA-N
XLogP1.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane
CID 98061344
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzamide;hydrochloride
CID 119927575
1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone
CID 135176722
1-[3-[[(2R)-2-[(4-fluorophenyl)methyl]morpholin-4-yl]methyl]phenyl]ethanone
CID 29023713
1-[3-[(3-anilinopiperidin-1-yl)methyl]phenyl]ethanone
CID 45214467
1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 30722188
2-[(3-acetylphenyl)methyl]-5-chloro-1,2-thiazol-3-one
CID 58775884
1-[3-[(1-methylpyrrolidin-3-yl)methyl]phenyl]ethanone
CID 105471558
1-[3-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]ethanone
CID 93233365
1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 29029320
1-[3-[[(3R)-3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 42565190

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]ethanone?
The IUPAC name of 1-[3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]ethanone (CID 84793801) is 1-[3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]ethanone is CC(=O)c1cccc(CN2CC3CC(C2)N3)c1.
What is the InChIKey of 1-[3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]ethanone?
The InChIKey is MBSOMCFZWNVOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10(17)12-4-2-3-11(5-12)7-16-8-13-6-14(9-16)15-13/h2-5,13-15H,6-9H2,1H3.
What are the key properties of 1-[3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]ethanone?
1-[3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]ethanone has a molecular weight of 230.31 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]ethanone is sourced from PubChem (CID 84793801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).