5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one

C16H22N4O — CID 43201388

IUPAC5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(NC1CN2CCC1CC2)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C16H22N4O/c1-10(17-15-9-20-6-4-11(15)5-7-20)12-2-3-13-14(8-12)19-16(21)18-13/h2-3,8,10-11,15,17H,4-7,9H2,1H3,(H2,18,19,21)
InChIKeyXPWXSJMYOBIZAO-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.60
Rot. Bonds3

About 5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one

5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 43201388) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID43201388
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(NC1CN2CCC1CC2)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C16H22N4O/c1-10(17-15-9-20-6-4-11(15)5-7-20)12-2-3-13-14(8-12)19-16(21)18-13/h2-3,8,10-11,15,17H,4-7,9H2,1H3,(H2,18,19,21)
InChIKeyXPWXSJMYOBIZAO-UHFFFAOYSA-N
XLogP1.60
TPSA63.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-[(1-methyl-6-oxopiperidin-3-yl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 64656122
N-[1-(4-methoxyphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195066
5-[1-(cyclopentylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43370774
N-[1-(3-methoxyphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195069
3-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]benzenesulfonamide
CID 43763469
N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195070
5-[1-[(4-cyclohexyloxycyclohexyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 167769505
5-[1-(oxepan-4-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 65081705
5-[1-(propan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43200626
5-[1-(cyclopentyloxyamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 83229540
5-[1-(4-fluoroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43201319
N-[1-(2,4,6-trimethylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195096

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one (CID 43201388) is 5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one is CC(NC1CN2CCC1CC2)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is XPWXSJMYOBIZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-10(17-15-9-20-6-4-11(15)5-7-20)12-2-3-13-14(8-12)19-16(21)18-13/h2-3,8,10-11,15,17H,4-7,9H2,1H3,(H2,18,19,21).
What are the key properties of 5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 286.38 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 43201388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).