4-[3-[4-(1-hydroxy-1-phenylpentyl)piperidin-1-yl]propoxy]benzonitrile

C26H34N2O2 — CID 46926614

IUPAC4-[3-[4-(1-hydroxy-1-phenylpentyl)piperidin-1-yl]propoxy]benzonitrile
SMILESCCCCC(O)(c1ccccc1)C1CCN(CCCOc2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H34N2O2/c1-2-3-16-26(29,23-8-5-4-6-9-23)24-14-18-28(19-15-24)17-7-20-30-25-12-10-22(21-27)11-13-25/h4-6,8-13,24,29H,2-3,7,14-20H2,1H3
InChIKeyJJAPANZDGHTBJO-UHFFFAOYSA-N
MW406.57 g/mol
LogP5.12
Rot. Bonds10

About 4-[3-[4-(1-hydroxy-1-phenylpentyl)piperidin-1-yl]propoxy]benzonitrile

4-[3-[4-(1-hydroxy-1-phenylpentyl)piperidin-1-yl]propoxy]benzonitrile (PubChem CID 46926614) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 4-[3-[4-(1-hydroxy-1-phenylpentyl)piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(1-hydroxy-1-phenylpentyl)piperidin-1-yl]propoxy]benzonitrile
PubChem CID46926614
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name4-[3-[4-(1-hydroxy-1-phenylpentyl)piperidin-1-yl]propoxy]benzonitrile
SMILESCCCCC(O)(c1ccccc1)C1CCN(CCCOc2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H34N2O2/c1-2-3-16-26(29,23-8-5-4-6-9-23)24-14-18-28(19-15-24)17-7-20-30-25-12-10-22(21-27)11-13-25/h4-6,8-13,24,29H,2-3,7,14-20H2,1H3
InChIKeyJJAPANZDGHTBJO-UHFFFAOYSA-N
XLogP5.12
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(1-hydroxy-1-phenylpentyl)piperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-(1-hydroxy-1-phenylpentyl)piperidin-1-yl]propoxy]benzonitrile (CID 46926614) is 4-[3-[4-(1-hydroxy-1-phenylpentyl)piperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-(1-hydroxy-1-phenylpentyl)piperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-(1-hydroxy-1-phenylpentyl)piperidin-1-yl]propoxy]benzonitrile is CCCCC(O)(c1ccccc1)C1CCN(CCCOc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[3-[4-(1-hydroxy-1-phenylpentyl)piperidin-1-yl]propoxy]benzonitrile?
The InChIKey is JJAPANZDGHTBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-2-3-16-26(29,23-8-5-4-6-9-23)24-14-18-28(19-15-24)17-7-20-30-25-12-10-22(21-27)11-13-25/h4-6,8-13,24,29H,2-3,7,14-20H2,1H3.
What are the key properties of 4-[3-[4-(1-hydroxy-1-phenylpentyl)piperidin-1-yl]propoxy]benzonitrile?
4-[3-[4-(1-hydroxy-1-phenylpentyl)piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 406.57 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1-hydroxy-1-phenylpentyl)piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 46926614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).