3-[2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-1H-benzimidazol-2-one

C16H22N4O — CID 141288019

IUPAC3-[2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCN[C@@H]1CN2CCC1CC2
InChIInChI=1S/C16H22N4O/c21-16-18-13-3-1-2-4-15(13)20(16)10-7-17-14-11-19-8-5-12(14)6-9-19/h1-4,12,14,17H,5-11H2,(H,18,21)/t14-/m1/s1
InChIKeyCUBNSOJFQBFNLY-CQSZACIVSA-N
MW286.38 g/mol
LogP1.01
Rot. Bonds4

About 3-[2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-1H-benzimidazol-2-one

3-[2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-1H-benzimidazol-2-one (PubChem CID 141288019) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-1H-benzimidazol-2-one
PubChem CID141288019
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name3-[2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCN[C@@H]1CN2CCC1CC2
InChIInChI=1S/C16H22N4O/c21-16-18-13-3-1-2-4-15(13)20(16)10-7-17-14-11-19-8-5-12(14)6-9-19/h1-4,12,14,17H,5-11H2,(H,18,21)/t14-/m1/s1
InChIKeyCUBNSOJFQBFNLY-CQSZACIVSA-N
XLogP1.01
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

(3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 28950125
N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-4-(oxolan-2-yl)piperidine-1-carboxamide
CID 146129531
N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]ethanesulfonamide
CID 110400794
(2R)-1-(cyclopropanecarbonyl)-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]pyrrolidine-2-carboxamide
CID 97338296
3-(cyclopropylmethyl)-1H-benzimidazol-2-one
CID 57436030
3-(piperidin-4-ylmethyl)-1H-benzimidazol-2-one
CID 15585637
3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one
CID 807407
N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-2-phenylacetamide
CID 110400739
N-[3-(benzimidazol-1-yl)propyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43121675
3-(3-piperidin-4-yloxypropyl)-1H-benzimidazol-2-one
CID 106937632
N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]adamantane-1-carboxamide
CID 110400781
3-[3-(4-benzylpiperidin-1-yl)propyl]-1H-benzimidazol-2-one
CID 10427916

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-1H-benzimidazol-2-one (CID 141288019) is 3-[2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCN[C@@H]1CN2CCC1CC2.
What is the InChIKey of 3-[2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-1H-benzimidazol-2-one?
The InChIKey is CUBNSOJFQBFNLY-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N4O/c21-16-18-13-3-1-2-4-15(13)20(16)10-7-17-14-11-19-8-5-12(14)6-9-19/h1-4,12,14,17H,5-11H2,(H,18,21)/t14-/m1/s1.
What are the key properties of 3-[2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-1H-benzimidazol-2-one?
3-[2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-1H-benzimidazol-2-one has a molecular weight of 286.38 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 141288019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).