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

C25H25N3O — CID 127027349

IUPAC4-[2-(3-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
SMILESCc1cccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)c1
InChIInChI=1S/C25H25N3O/c1-18-3-2-4-22(13-18)25-24(21-7-5-19(15-26)6-8-21)14-23(16-28-25)29-17-20-9-11-27-12-10-20/h2-8,13-14,16,20,27H,9-12,17H2,1H3
InChIKeyLJFNSKUDYLOCIA-UHFFFAOYSA-N
MW383.50 g/mol
LogP4.97
Rot. Bonds5

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

4-[2-(3-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile (PubChem CID 127027349) has the molecular formula C25H25N3O and a molecular weight of 383.50 g/mol. Its IUPAC name is 4-[2-(3-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
PubChem CID127027349
Molecular FormulaC25H25N3O
Molecular Weight383.50 g/mol
Exact Mass383.20
IUPAC Name4-[2-(3-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
SMILESCc1cccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)c1
InChIInChI=1S/C25H25N3O/c1-18-3-2-4-22(13-18)25-24(21-7-5-19(15-26)6-8-21)14-23(16-28-25)29-17-20-9-11-27-12-10-20/h2-8,13-14,16,20,27H,9-12,17H2,1H3
InChIKeyLJFNSKUDYLOCIA-UHFFFAOYSA-N
XLogP4.97
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[2-(3-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile (CID 127027349) is 4-[2-(3-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[2-(3-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[2-(3-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile is Cc1cccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[2-(3-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
The InChIKey is LJFNSKUDYLOCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O/c1-18-3-2-4-22(13-18)25-24(21-7-5-19(15-26)6-8-21)14-23(16-28-25)29-17-20-9-11-27-12-10-20/h2-8,13-14,16,20,27H,9-12,17H2,1H3.
What are the key properties of 4-[2-(3-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
4-[2-(3-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile has a molecular weight of 383.50 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 127027349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).