2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile

C16H22N2O2 — CID 3161849

IUPAC2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile
SMILESCCOc1ccc(C(C#N)N2CCCCC2)cc1OC
InChIInChI=1S/C16H22N2O2/c1-3-20-15-8-7-13(11-16(15)19-2)14(12-17)18-9-5-4-6-10-18/h7-8,11,14H,3-6,9-10H2,1-2H3
InChIKeyDWUUNQDSIJVBHM-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.14
Rot. Bonds5

About 2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile

2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile (PubChem CID 3161849) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile.

Molecular Properties

Compound Name2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile
PubChem CID3161849
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile
SMILESCCOc1ccc(C(C#N)N2CCCCC2)cc1OC
InChIInChI=1S/C16H22N2O2/c1-3-20-15-8-7-13(11-16(15)19-2)14(12-17)18-9-5-4-6-10-18/h7-8,11,14H,3-6,9-10H2,1-2H3
InChIKeyDWUUNQDSIJVBHM-UHFFFAOYSA-N
XLogP3.14
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 54298422
(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 28503663
2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 61036586
2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile
CID 112540026
2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylacetonitrile
CID 10945240
2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540186
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]piperidine
CID 92967700
2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile
CID 112540127
2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride
CID 91664109
2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile
CID 84756670
5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile
CID 65420538
2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65419662

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile?
The IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile (CID 3161849) is 2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile.
What is the SMILES notation for 2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile?
The canonical SMILES for 2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile is CCOc1ccc(C(C#N)N2CCCCC2)cc1OC.
What is the InChIKey of 2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile?
The InChIKey is DWUUNQDSIJVBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-20-15-8-7-13(11-16(15)19-2)14(12-17)18-9-5-4-6-10-18/h7-8,11,14H,3-6,9-10H2,1-2H3.
What are the key properties of 2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile?
2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile has a molecular weight of 274.36 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile is sourced from PubChem (CID 3161849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).