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

C21H32N2O3 — CID 118706640

IUPAC2-(3,4-dimethoxyphenyl)-5-(4-hydroxypiperidin-1-yl)-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(C(C#N)(CCCN2CCC(O)CC2)C(C)C)cc1OC
InChIInChI=1S/C21H32N2O3/c1-16(2)21(15-22,10-5-11-23-12-8-18(24)9-13-23)17-6-7-19(25-3)20(14-17)26-4/h6-7,14,16,18,24H,5,8-13H2,1-4H3
InChIKeyXNOPHJDIEUKWCW-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.36
Rot. Bonds8

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

2-(3,4-dimethoxyphenyl)-5-(4-hydroxypiperidin-1-yl)-2-propan-2-ylpentanenitrile (PubChem CID 118706640) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-(4-hydroxypiperidin-1-yl)-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-(4-hydroxypiperidin-1-yl)-2-propan-2-ylpentanenitrile
PubChem CID118706640
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name2-(3,4-dimethoxyphenyl)-5-(4-hydroxypiperidin-1-yl)-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(C(C#N)(CCCN2CCC(O)CC2)C(C)C)cc1OC
InChIInChI=1S/C21H32N2O3/c1-16(2)21(15-22,10-5-11-23-12-8-18(24)9-13-23)17-6-7-19(25-3)20(14-17)26-4/h6-7,14,16,18,24H,5,8-13H2,1-4H3
InChIKeyXNOPHJDIEUKWCW-UHFFFAOYSA-N
XLogP3.36
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(4-hydroxypiperidin-1-yl)-2-propan-2-ylpentanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(4-hydroxypiperidin-1-yl)-2-propan-2-ylpentanenitrile (CID 118706640) is 2-(3,4-dimethoxyphenyl)-5-(4-hydroxypiperidin-1-yl)-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-(4-hydroxypiperidin-1-yl)-2-propan-2-ylpentanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-(4-hydroxypiperidin-1-yl)-2-propan-2-ylpentanenitrile is COc1ccc(C(C#N)(CCCN2CCC(O)CC2)C(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-(4-hydroxypiperidin-1-yl)-2-propan-2-ylpentanenitrile?
The InChIKey is XNOPHJDIEUKWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-16(2)21(15-22,10-5-11-23-12-8-18(24)9-13-23)17-6-7-19(25-3)20(14-17)26-4/h6-7,14,16,18,24H,5,8-13H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-(4-hydroxypiperidin-1-yl)-2-propan-2-ylpentanenitrile?
2-(3,4-dimethoxyphenyl)-5-(4-hydroxypiperidin-1-yl)-2-propan-2-ylpentanenitrile has a molecular weight of 360.50 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-(4-hydroxypiperidin-1-yl)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 118706640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).