2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile

C24H27ClN2O2 — CID 158066458

IUPAC2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile
SMILESCC1(C)CC(CC(=O)c2ccc(Oc3ccccc3C#N)c(Cl)c2)CC(C)(C)N1
InChIInChI=1S/C24H27ClN2O2/c1-23(2)13-16(14-24(3,4)27-23)11-20(28)17-9-10-22(19(25)12-17)29-21-8-6-5-7-18(21)15-26/h5-10,12,16,27H,11,13-14H2,1-4H3
InChIKeyVGLZURRVGQFDDU-UHFFFAOYSA-N
MW410.95 g/mol
LogP6.13
Rot. Bonds5

About 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile

2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile (PubChem CID 158066458) has the molecular formula C24H27ClN2O2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile
PubChem CID158066458
Molecular FormulaC24H27ClN2O2
Molecular Weight410.95 g/mol
Exact Mass410.18
IUPAC Name2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile
SMILESCC1(C)CC(CC(=O)c2ccc(Oc3ccccc3C#N)c(Cl)c2)CC(C)(C)N1
InChIInChI=1S/C24H27ClN2O2/c1-23(2)13-16(14-24(3,4)27-23)11-20(28)17-9-10-22(19(25)12-17)29-21-8-6-5-7-18(21)15-26/h5-10,12,16,27H,11,13-14H2,1-4H3
InChIKeyVGLZURRVGQFDDU-UHFFFAOYSA-N
XLogP6.13
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.95
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-5-fluorobenzonitrile
CID 159076322
2-[2-benzyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile
CID 159925868
3-chloro-4-(2-cyanophenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 57344336
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;1-(4-phenoxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 158271260
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile
CID 159528984
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile
CID 159133883
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile
CID 158194580
4-[3-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-2-cyanophenyl]pyridine-2-carbonitrile
CID 149195015
1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 158959899
2-ethyl-6-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile
CID 159430508
3-chloro-4-hydroxybenzoic acid;1-(3-chloro-4-hydroxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone;1-(3-chloro-4-phenoxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone;iodobenzene;2,2,6,6-tetramethylpiperidin-4-amine
CID 159153851
3-chloro-4-(2-cyanophenoxy)-N-[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]benzamide
CID 90655839

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile?
The IUPAC name of 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile (CID 158066458) is 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile.
What is the SMILES notation for 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile?
The canonical SMILES for 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile is CC1(C)CC(CC(=O)c2ccc(Oc3ccccc3C#N)c(Cl)c2)CC(C)(C)N1.
What is the InChIKey of 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile?
The InChIKey is VGLZURRVGQFDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O2/c1-23(2)13-16(14-24(3,4)27-23)11-20(28)17-9-10-22(19(25)12-17)29-21-8-6-5-7-18(21)15-26/h5-10,12,16,27H,11,13-14H2,1-4H3.
What are the key properties of 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile?
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile has a molecular weight of 410.95 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile is sourced from PubChem (CID 158066458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).