4-[3-(dimethylamino)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]propoxy]benzonitrile

C26H35N3O2 — CID 24947377

IUPAC4-[3-(dimethylamino)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]propoxy]benzonitrile
SMILESCN(C)CCC(Oc1ccc(C#N)cc1)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C26H35N3O2/c1-28(2)19-15-26(31-25-11-7-22(21-27)8-12-25)23-9-13-24(14-10-23)30-20-6-18-29-16-4-3-5-17-29/h7-14,26H,3-6,15-20H2,1-2H3
InChIKeyDZMTUSAQZVLLBN-UHFFFAOYSA-N
MW421.59 g/mol
LogP4.88
Rot. Bonds11

About 4-[3-(dimethylamino)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]propoxy]benzonitrile

4-[3-(dimethylamino)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]propoxy]benzonitrile (PubChem CID 24947377) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 4-[3-(dimethylamino)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(dimethylamino)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]propoxy]benzonitrile
PubChem CID24947377
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name4-[3-(dimethylamino)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]propoxy]benzonitrile
SMILESCN(C)CCC(Oc1ccc(C#N)cc1)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C26H35N3O2/c1-28(2)19-15-26(31-25-11-7-22(21-27)8-12-25)23-9-13-24(14-10-23)30-20-6-18-29-16-4-3-5-17-29/h7-14,26H,3-6,15-20H2,1-2H3
InChIKeyDZMTUSAQZVLLBN-UHFFFAOYSA-N
XLogP4.88
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]propoxy]benzonitrile?
The IUPAC name of 4-[3-(dimethylamino)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]propoxy]benzonitrile (CID 24947377) is 4-[3-(dimethylamino)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(dimethylamino)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-(dimethylamino)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]propoxy]benzonitrile is CN(C)CCC(Oc1ccc(C#N)cc1)c1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of 4-[3-(dimethylamino)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]propoxy]benzonitrile?
The InChIKey is DZMTUSAQZVLLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-28(2)19-15-26(31-25-11-7-22(21-27)8-12-25)23-9-13-24(14-10-23)30-20-6-18-29-16-4-3-5-17-29/h7-14,26H,3-6,15-20H2,1-2H3.
What are the key properties of 4-[3-(dimethylamino)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]propoxy]benzonitrile?
4-[3-(dimethylamino)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]propoxy]benzonitrile has a molecular weight of 421.59 g/mol, XLogP of 4.88, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]propoxy]benzonitrile is sourced from PubChem (CID 24947377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).