2-(1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylbenzimidazol-2-yl)ethanone

C17H21N3O — CID 139905684

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylbenzimidazol-2-yl)ethanone
SMILESCn1c(C(=O)CC2CN3CCC2CC3)nc2ccccc21
InChIInChI=1S/C17H21N3O/c1-19-15-5-3-2-4-14(15)18-17(19)16(21)10-13-11-20-8-6-12(13)7-9-20/h2-5,12-13H,6-11H2,1H3
InChIKeyLRTRRSAXRXNUKV-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.49
Rot. Bonds3

About 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylbenzimidazol-2-yl)ethanone

2-(1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylbenzimidazol-2-yl)ethanone (PubChem CID 139905684) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylbenzimidazol-2-yl)ethanone.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylbenzimidazol-2-yl)ethanone
PubChem CID139905684
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylbenzimidazol-2-yl)ethanone
SMILESCn1c(C(=O)CC2CN3CCC2CC3)nc2ccccc21
InChIInChI=1S/C17H21N3O/c1-19-15-5-3-2-4-14(15)18-17(19)16(21)10-13-11-20-8-6-12(13)7-9-20/h2-5,12-13H,6-11H2,1H3
InChIKeyLRTRRSAXRXNUKV-UHFFFAOYSA-N
XLogP2.49
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylbenzimidazol-2-yl)pentane-1,3-dione
CID 43114701
2-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-methylbenzimidazol-2-yl)ethanamine
CID 83976100
(1-methylbenzimidazol-2-yl)-piperidin-1-ylmethanone
CID 110469012
sodium 1-methylbenzimidazole-2-carboxylate
CID 131637939
N-(4-hydroxyphenyl)-1-methylbenzimidazole-2-carboxamide
CID 110469047
(E)-3-cyclohexyl-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
CID 23643238
N-cyclopentyl-2-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]acetamide
CID 171994814
hexyl 1-methylbenzimidazole-2-carboxylate
CID 135058343
4-[[3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 75615869
[3-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 91947140
(3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 28950125
2-[3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid
CID 162800085

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylbenzimidazol-2-yl)ethanone?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylbenzimidazol-2-yl)ethanone (CID 139905684) is 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylbenzimidazol-2-yl)ethanone.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylbenzimidazol-2-yl)ethanone?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylbenzimidazol-2-yl)ethanone is Cn1c(C(=O)CC2CN3CCC2CC3)nc2ccccc21.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylbenzimidazol-2-yl)ethanone?
The InChIKey is LRTRRSAXRXNUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-19-15-5-3-2-4-14(15)18-17(19)16(21)10-13-11-20-8-6-12(13)7-9-20/h2-5,12-13H,6-11H2,1H3.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylbenzimidazol-2-yl)ethanone?
2-(1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylbenzimidazol-2-yl)ethanone has a molecular weight of 283.37 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylbenzimidazol-2-yl)ethanone is sourced from PubChem (CID 139905684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).