2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile

C17H24N2O2 — CID 84756670

IUPAC2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CC(C)CC(C)C2)cc1OC
InChIInChI=1S/C17H24N2O2/c1-12-7-13(2)11-19(10-12)15(9-18)14-5-6-16(20-3)17(8-14)21-4/h5-6,8,12-13,15H,7,10-11H2,1-4H3
InChIKeyJRFARQKNWMGTGT-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.25
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile

2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile (PubChem CID 84756670) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile
PubChem CID84756670
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CC(C)CC(C)C2)cc1OC
InChIInChI=1S/C17H24N2O2/c1-12-7-13(2)11-19(10-12)15(9-18)14-5-6-16(20-3)17(8-14)21-4/h5-6,8,12-13,15H,7,10-11H2,1-4H3
InChIKeyJRFARQKNWMGTGT-UHFFFAOYSA-N
XLogP3.25
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 28503663
2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 54298422
2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylacetonitrile
CID 10945240
2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile
CID 112540026
2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 3161849
2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile
CID 112540127
[(3,4-dimethoxyphenyl)-(3,5-dimethylcyclohexyl)methyl]hydrazine
CID 105192235
2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 61036586
(2S)-2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
CID 723236
5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile
CID 65420538
2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65419662
5-[cyano(morpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 65340879

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile (CID 84756670) is 2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile is COc1ccc(C(C#N)N2CC(C)CC(C)C2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile?
The InChIKey is JRFARQKNWMGTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12-7-13(2)11-19(10-12)15(9-18)14-5-6-16(20-3)17(8-14)21-4/h5-6,8,12-13,15H,7,10-11H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile?
2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile has a molecular weight of 288.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile is sourced from PubChem (CID 84756670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).