4-[3-(1-ethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-hydroxypropoxy]benzonitrile

C19H27N3O2 — CID 141010931

IUPAC4-[3-(1-ethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-hydroxypropoxy]benzonitrile
SMILESCCC12CNCC(CN(CC(O)COc3ccc(C#N)cc3)C1)C2
InChIInChI=1S/C19H27N3O2/c1-2-19-7-16(9-21-13-19)10-22(14-19)11-17(23)12-24-18-5-3-15(8-20)4-6-18/h3-6,16-17,21,23H,2,7,9-14H2,1H3
InChIKeyKWBGCOLUKIOTOD-UHFFFAOYSA-N
MW329.44 g/mol
LogP1.62
Rot. Bonds6

About 4-[3-(1-ethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-hydroxypropoxy]benzonitrile

4-[3-(1-ethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-hydroxypropoxy]benzonitrile (PubChem CID 141010931) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 4-[3-(1-ethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(1-ethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-hydroxypropoxy]benzonitrile
PubChem CID141010931
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name4-[3-(1-ethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-hydroxypropoxy]benzonitrile
SMILESCCC12CNCC(CN(CC(O)COc3ccc(C#N)cc3)C1)C2
InChIInChI=1S/C19H27N3O2/c1-2-19-7-16(9-21-13-19)10-22(14-19)11-17(23)12-24-18-5-3-15(8-20)4-6-18/h3-6,16-17,21,23H,2,7,9-14H2,1H3
InChIKeyKWBGCOLUKIOTOD-UHFFFAOYSA-N
XLogP1.62
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 110901888
4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile
CID 43213542
4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
CID 56809850
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 56781763
4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile
CID 100851303
4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile
CID 92983492
4-[1-(1-tert-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propoxy]benzonitrile
CID 141010933
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729
4-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]benzonitrile
CID 3133121
(2R)-1-[4-[(2S)-2-hydroxy-3-[(1S,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propoxy]phenoxy]-3-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol
CID 124827570
(2R)-1-[4-[(2S)-2-hydroxy-3-[(1R,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propoxy]phenoxy]-3-[(1R,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol
CID 98193485

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-ethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-(1-ethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-hydroxypropoxy]benzonitrile (CID 141010931) is 4-[3-(1-ethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-(1-ethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-(1-ethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-hydroxypropoxy]benzonitrile is CCC12CNCC(CN(CC(O)COc3ccc(C#N)cc3)C1)C2.
What is the InChIKey of 4-[3-(1-ethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-hydroxypropoxy]benzonitrile?
The InChIKey is KWBGCOLUKIOTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-2-19-7-16(9-21-13-19)10-22(14-19)11-17(23)12-24-18-5-3-15(8-20)4-6-18/h3-6,16-17,21,23H,2,7,9-14H2,1H3.
What are the key properties of 4-[3-(1-ethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-hydroxypropoxy]benzonitrile?
4-[3-(1-ethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-hydroxypropoxy]benzonitrile has a molecular weight of 329.44 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-ethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 141010931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).