4-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile

C20H27N3O2 — CID 71466786

IUPAC4-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile
SMILESCC1(C)CCCC(C)(C)N1OCC1CC(c2ccc(C#N)cc2)=NO1
InChIInChI=1S/C20H27N3O2/c1-19(2)10-5-11-20(3,4)23(19)24-14-17-12-18(22-25-17)16-8-6-15(13-21)7-9-16/h6-9,17H,5,10-12,14H2,1-4H3
InChIKeyINMAVEYRCSRZCU-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.03
Rot. Bonds4

About 4-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile

4-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile (PubChem CID 71466786) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile
PubChem CID71466786
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name4-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile
SMILESCC1(C)CCCC(C)(C)N1OCC1CC(c2ccc(C#N)cc2)=NO1
InChIInChI=1S/C20H27N3O2/c1-19(2)10-5-11-20(3,4)23(19)24-14-17-12-18(22-25-17)16-8-6-15(13-21)7-9-16/h6-9,17H,5,10-12,14H2,1-4H3
InChIKeyINMAVEYRCSRZCU-UHFFFAOYSA-N
XLogP4.03
TPSA57.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4,4-dimethyl-2-phenyl-3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-3H-pyrazol-5-yl]benzonitrile
CID 72724530
4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 71562092
S-propyl 2-[(5R)-3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanethioate
CID 100949116
1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 100741697
2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
CID 51674838
3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile
CID 138691686
2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide
CID 59086474
methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
CID 10800894
2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
CID 89274764
3-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile
CID 25136573
[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 95348459
4-[2-phenyl-1-(2,2,6,6-tetramethylpiperidin-1-yl)oxyethyl]benzonitrile
CID 102460269

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile (CID 71466786) is 4-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile is CC1(C)CCCC(C)(C)N1OCC1CC(c2ccc(C#N)cc2)=NO1.
What is the InChIKey of 4-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The InChIKey is INMAVEYRCSRZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-19(2)10-5-11-20(3,4)23(19)24-14-17-12-18(22-25-17)16-8-6-15(13-21)7-9-16/h6-9,17H,5,10-12,14H2,1-4H3.
What are the key properties of 4-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
4-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile has a molecular weight of 341.46 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile is sourced from PubChem (CID 71466786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).