2-(3,4-dimethoxyphenyl)-5-piperidin-1-yl-2-propan-2-ylpentanenitrile

C21H32N2O2 — CID 118706639

IUPAC2-(3,4-dimethoxyphenyl)-5-piperidin-1-yl-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(C(C#N)(CCCN2CCCCC2)C(C)C)cc1OC
InChIInChI=1S/C21H32N2O2/c1-17(2)21(16-22,11-8-14-23-12-6-5-7-13-23)18-9-10-19(24-3)20(15-18)25-4/h9-10,15,17H,5-8,11-14H2,1-4H3
InChIKeyGZODXYVVBAGREF-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.39
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-5-piperidin-1-yl-2-propan-2-ylpentanenitrile

2-(3,4-dimethoxyphenyl)-5-piperidin-1-yl-2-propan-2-ylpentanenitrile (PubChem CID 118706639) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-piperidin-1-yl-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-piperidin-1-yl-2-propan-2-ylpentanenitrile
PubChem CID118706639
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name2-(3,4-dimethoxyphenyl)-5-piperidin-1-yl-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(C(C#N)(CCCN2CCCCC2)C(C)C)cc1OC
InChIInChI=1S/C21H32N2O2/c1-17(2)21(16-22,11-8-14-23-12-6-5-7-13-23)18-9-10-19(24-3)20(15-18)25-4/h9-10,15,17H,5-8,11-14H2,1-4H3
InChIKeyGZODXYVVBAGREF-UHFFFAOYSA-N
XLogP4.39
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-piperidin-1-yl-2-propan-2-ylpentanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-piperidin-1-yl-2-propan-2-ylpentanenitrile (CID 118706639) is 2-(3,4-dimethoxyphenyl)-5-piperidin-1-yl-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-piperidin-1-yl-2-propan-2-ylpentanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-piperidin-1-yl-2-propan-2-ylpentanenitrile is COc1ccc(C(C#N)(CCCN2CCCCC2)C(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-piperidin-1-yl-2-propan-2-ylpentanenitrile?
The InChIKey is GZODXYVVBAGREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-17(2)21(16-22,11-8-14-23-12-6-5-7-13-23)18-9-10-19(24-3)20(15-18)25-4/h9-10,15,17H,5-8,11-14H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-piperidin-1-yl-2-propan-2-ylpentanenitrile?
2-(3,4-dimethoxyphenyl)-5-piperidin-1-yl-2-propan-2-ylpentanenitrile has a molecular weight of 344.50 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-piperidin-1-yl-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 118706639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).