4-[4-(4-methoxyphenyl)piperidin-1-yl]butanenitrile

C16H22N2O — CID 71985481

IUPAC4-[4-(4-methoxyphenyl)piperidin-1-yl]butanenitrile
SMILESCOc1ccc(C2CCN(CCCC#N)CC2)cc1
InChIInChI=1S/C16H22N2O/c1-19-16-6-4-14(5-7-16)15-8-12-18(13-9-15)11-3-2-10-17/h4-7,15H,2-3,8-9,11-13H2,1H3
InChIKeyXXNJOYLNPIRMGQ-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.18
Rot. Bonds5

About 4-[4-(4-methoxyphenyl)piperidin-1-yl]butanenitrile

4-[4-(4-methoxyphenyl)piperidin-1-yl]butanenitrile (PubChem CID 71985481) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)piperidin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)piperidin-1-yl]butanenitrile
PubChem CID71985481
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name4-[4-(4-methoxyphenyl)piperidin-1-yl]butanenitrile
SMILESCOc1ccc(C2CCN(CCCC#N)CC2)cc1
InChIInChI=1S/C16H22N2O/c1-19-16-6-4-14(5-7-16)15-8-12-18(13-9-15)11-3-2-10-17/h4-7,15H,2-3,8-9,11-13H2,1H3
InChIKeyXXNJOYLNPIRMGQ-UHFFFAOYSA-N
XLogP3.18
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-(4-methoxyphenyl)piperidin-1-yl]butanenitrile?
The IUPAC name of 4-[4-(4-methoxyphenyl)piperidin-1-yl]butanenitrile (CID 71985481) is 4-[4-(4-methoxyphenyl)piperidin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)piperidin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(4-methoxyphenyl)piperidin-1-yl]butanenitrile is COc1ccc(C2CCN(CCCC#N)CC2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)piperidin-1-yl]butanenitrile?
The InChIKey is XXNJOYLNPIRMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-19-16-6-4-14(5-7-16)15-8-12-18(13-9-15)11-3-2-10-17/h4-7,15H,2-3,8-9,11-13H2,1H3.
What are the key properties of 4-[4-(4-methoxyphenyl)piperidin-1-yl]butanenitrile?
4-[4-(4-methoxyphenyl)piperidin-1-yl]butanenitrile has a molecular weight of 258.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)piperidin-1-yl]butanenitrile is sourced from PubChem (CID 71985481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).