4-[2-(4-ethylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile

C26H27N3O — CID 127027685

IUPAC4-[2-(4-ethylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
SMILESCCc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H27N3O/c1-2-19-3-9-23(10-4-19)26-25(22-7-5-20(16-27)6-8-22)15-24(17-29-26)30-18-21-11-13-28-14-12-21/h3-10,15,17,21,28H,2,11-14,18H2,1H3
InChIKeyNXYRPSCAAZKOQA-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.23
Rot. Bonds6

About 4-[2-(4-ethylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile

4-[2-(4-ethylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile (PubChem CID 127027685) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-[2-(4-ethylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-ethylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
PubChem CID127027685
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name4-[2-(4-ethylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
SMILESCCc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H27N3O/c1-2-19-3-9-23(10-4-19)26-25(22-7-5-20(16-27)6-8-22)15-24(17-29-26)30-18-21-11-13-28-14-12-21/h3-10,15,17,21,28H,2,11-14,18H2,1H3
InChIKeyNXYRPSCAAZKOQA-UHFFFAOYSA-N
XLogP5.23
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[2-(4-ethylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile (CID 127027685) is 4-[2-(4-ethylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-ethylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[2-(4-ethylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile is CCc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-(4-ethylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
The InChIKey is NXYRPSCAAZKOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c1-2-19-3-9-23(10-4-19)26-25(22-7-5-20(16-27)6-8-22)15-24(17-29-26)30-18-21-11-13-28-14-12-21/h3-10,15,17,21,28H,2,11-14,18H2,1H3.
What are the key properties of 4-[2-(4-ethylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
4-[2-(4-ethylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile has a molecular weight of 397.52 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 127027685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).