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

C25H25N3O2 — CID 127028004

IUPAC4-[2-(4-methoxyphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
SMILESCOc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H25N3O2/c1-29-22-8-6-21(7-9-22)25-24(20-4-2-18(15-26)3-5-20)14-23(16-28-25)30-17-19-10-12-27-13-11-19/h2-9,14,16,19,27H,10-13,17H2,1H3
InChIKeyHIWAPQUAZLGPQW-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.67
Rot. Bonds6

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

4-[2-(4-methoxyphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile (PubChem CID 127028004) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
PubChem CID127028004
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name4-[2-(4-methoxyphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
SMILESCOc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H25N3O2/c1-29-22-8-6-21(7-9-22)25-24(20-4-2-18(15-26)3-5-20)14-23(16-28-25)30-17-19-10-12-27-13-11-19/h2-9,14,16,19,27H,10-13,17H2,1H3
InChIKeyHIWAPQUAZLGPQW-UHFFFAOYSA-N
XLogP4.67
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[2-(4-methoxyphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile (CID 127028004) is 4-[2-(4-methoxyphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[2-(4-methoxyphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile is COc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
The InChIKey is HIWAPQUAZLGPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-29-22-8-6-21(7-9-22)25-24(20-4-2-18(15-26)3-5-20)14-23(16-28-25)30-17-19-10-12-27-13-11-19/h2-9,14,16,19,27H,10-13,17H2,1H3.
What are the key properties of 4-[2-(4-methoxyphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
4-[2-(4-methoxyphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile has a molecular weight of 399.49 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 127028004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).