3-chloro-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]benzonitrile

C18H23ClN2O2 — CID 136529998

IUPAC3-chloro-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]benzonitrile
SMILESCC(C)(C)C(=O)N1CCC(COc2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C18H23ClN2O2/c1-18(2,3)17(22)21-8-6-13(7-9-21)12-23-16-5-4-14(11-20)10-15(16)19/h4-5,10,13H,6-9,12H2,1-3H3
InChIKeyVEKIRIHJABWUQO-UHFFFAOYSA-N
MW334.85 g/mol
LogP3.88
Rot. Bonds3

About 3-chloro-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]benzonitrile

3-chloro-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]benzonitrile (PubChem CID 136529998) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 3-chloro-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]benzonitrile
PubChem CID136529998
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name3-chloro-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]benzonitrile
SMILESCC(C)(C)C(=O)N1CCC(COc2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C18H23ClN2O2/c1-18(2,3)17(22)21-8-6-13(7-9-21)12-23-16-5-4-14(11-20)10-15(16)19/h4-5,10,13H,6-9,12H2,1-3H3
InChIKeyVEKIRIHJABWUQO-UHFFFAOYSA-N
XLogP3.88
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(cyclohexylmethoxy)benzonitrile
CID 60667232
3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile
CID 114197110
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
CID 130564095
4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile
CID 64536195
(3-cyanophenyl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711675
3-chloro-4-(2-hydroxy-2-methylbutoxy)benzonitrile
CID 114493855
tert-butyl 4-[(2-chloro-5-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624650
3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid
CID 43538064
1-[4-[(2-ethyl-4-ethynylphenoxy)methyl]piperidin-1-yl]ethanone
CID 88914507
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]pyran-4-one
CID 135151944
1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 142714451

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]benzonitrile (CID 136529998) is 3-chloro-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]benzonitrile is CC(C)(C)C(=O)N1CCC(COc2ccc(C#N)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]benzonitrile?
The InChIKey is VEKIRIHJABWUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c1-18(2,3)17(22)21-8-6-13(7-9-21)12-23-16-5-4-14(11-20)10-15(16)19/h4-5,10,13H,6-9,12H2,1-3H3.
What are the key properties of 3-chloro-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]benzonitrile?
3-chloro-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]benzonitrile has a molecular weight of 334.85 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 136529998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).