1,4-diazabicyclo[2.2.2]octan-2-yl-(1-ethylimidazol-2-yl)methanol

C12H20N4O — CID 79969029

IUPAC1,4-diazabicyclo[2.2.2]octan-2-yl-(1-ethylimidazol-2-yl)methanol
SMILESCCn1ccnc1C(O)C1CN2CCN1CC2
InChIInChI=1S/C12H20N4O/c1-2-15-4-3-13-12(15)11(17)10-9-14-5-7-16(10)8-6-14/h3-4,10-11,17H,2,5-9H2,1H3
InChIKeyXFQCCVWSNPEMMS-UHFFFAOYSA-N
MW236.32 g/mol
LogP-0.06
Rot. Bonds3

About 1,4-diazabicyclo[2.2.2]octan-2-yl-(1-ethylimidazol-2-yl)methanol

1,4-diazabicyclo[2.2.2]octan-2-yl-(1-ethylimidazol-2-yl)methanol (PubChem CID 79969029) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octan-2-yl-(1-ethylimidazol-2-yl)methanol.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octan-2-yl-(1-ethylimidazol-2-yl)methanol
PubChem CID79969029
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name1,4-diazabicyclo[2.2.2]octan-2-yl-(1-ethylimidazol-2-yl)methanol
SMILESCCn1ccnc1C(O)C1CN2CCN1CC2
InChIInChI=1S/C12H20N4O/c1-2-15-4-3-13-12(15)11(17)10-9-14-5-7-16(10)8-6-14/h3-4,10-11,17H,2,5-9H2,1H3
InChIKeyXFQCCVWSNPEMMS-UHFFFAOYSA-N
XLogP-0.06
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-diazabicyclo[2.2.2]octan-2-yl-(1-methylimidazol-2-yl)methanol
CID 79970342
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(1-ethylimidazol-2-yl)-N-methylmethanamine
CID 79974244
(1-ethylimidazol-2-yl)-(4-methylthiomorpholin-3-yl)methanol
CID 103595608
7-bicyclo[4.1.0]heptanyl-(1-ethylimidazol-2-yl)methanol
CID 115800045
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(1-ethylimidazol-2-yl)ethanone
CID 79970332
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529815
1-cyclopropyl-2-(1-ethylimidazol-2-yl)ethane-1,2-diol
CID 103456993
1,4-diazabicyclo[2.2.2]octan-2-yl-(4-propoxyphenyl)methanol
CID 79969175
(1-ethylimidazol-2-yl)-(thian-2-yl)methanol
CID 80622339
(1-ethylimidazol-2-yl)-pyridazin-4-ylmethanol
CID 104672120
1-(1-ethylimidazol-2-yl)-2,2-dimethylbutan-1-ol
CID 115800026
(4-tert-butylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methanol
CID 79969198

Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl-(1-ethylimidazol-2-yl)methanol?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl-(1-ethylimidazol-2-yl)methanol (CID 79969029) is 1,4-diazabicyclo[2.2.2]octan-2-yl-(1-ethylimidazol-2-yl)methanol.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octan-2-yl-(1-ethylimidazol-2-yl)methanol?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octan-2-yl-(1-ethylimidazol-2-yl)methanol is CCn1ccnc1C(O)C1CN2CCN1CC2.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octan-2-yl-(1-ethylimidazol-2-yl)methanol?
The InChIKey is XFQCCVWSNPEMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-2-15-4-3-13-12(15)11(17)10-9-14-5-7-16(10)8-6-14/h3-4,10-11,17H,2,5-9H2,1H3.
What are the key properties of 1,4-diazabicyclo[2.2.2]octan-2-yl-(1-ethylimidazol-2-yl)methanol?
1,4-diazabicyclo[2.2.2]octan-2-yl-(1-ethylimidazol-2-yl)methanol has a molecular weight of 236.32 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octan-2-yl-(1-ethylimidazol-2-yl)methanol is sourced from PubChem (CID 79969029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).