4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile

C15H18N2O2 — CID 115874899

IUPAC4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile
SMILESCC1(O)CCCN(C(=O)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C15H18N2O2/c1-15(19)7-2-8-17(11-15)14(18)9-12-3-5-13(10-16)6-4-12/h3-6,19H,2,7-9,11H2,1H3
InChIKeyXJAJLSDNPALMNT-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.47
Rot. Bonds2

About 4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile

4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile (PubChem CID 115874899) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile
PubChem CID115874899
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile
SMILESCC1(O)CCCN(C(=O)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C15H18N2O2/c1-15(19)7-2-8-17(11-15)14(18)9-12-3-5-13(10-16)6-4-12/h3-6,19H,2,7-9,11H2,1H3
InChIKeyXJAJLSDNPALMNT-UHFFFAOYSA-N
XLogP1.47
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile?
The IUPAC name of 4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile (CID 115874899) is 4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile.
What is the SMILES notation for 4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile?
The canonical SMILES for 4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile is CC1(O)CCCN(C(=O)Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile?
The InChIKey is XJAJLSDNPALMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(19)7-2-8-17(11-15)14(18)9-12-3-5-13(10-16)6-4-12/h3-6,19H,2,7-9,11H2,1H3.
What are the key properties of 4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile?
4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile has a molecular weight of 258.32 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile is sourced from PubChem (CID 115874899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).