2-[4-(oxan-4-ylmethyl)piperazin-1-yl]butanenitrile

C14H25N3O — CID 63339955

IUPAC2-[4-(oxan-4-ylmethyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(CC2CCOCC2)CC1
InChIInChI=1S/C14H25N3O/c1-2-14(11-15)17-7-5-16(6-8-17)12-13-3-9-18-10-4-13/h13-14H,2-10,12H2,1H3
InChIKeyVOZGRIJUKQORSZ-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.33
Rot. Bonds4

About 2-[4-(oxan-4-ylmethyl)piperazin-1-yl]butanenitrile

2-[4-(oxan-4-ylmethyl)piperazin-1-yl]butanenitrile (PubChem CID 63339955) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 2-[4-(oxan-4-ylmethyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(oxan-4-ylmethyl)piperazin-1-yl]butanenitrile
PubChem CID63339955
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name2-[4-(oxan-4-ylmethyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(CC2CCOCC2)CC1
InChIInChI=1S/C14H25N3O/c1-2-14(11-15)17-7-5-16(6-8-17)12-13-3-9-18-10-4-13/h13-14H,2-10,12H2,1H3
InChIKeyVOZGRIJUKQORSZ-UHFFFAOYSA-N
XLogP1.33
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxan-4-ylmethyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(oxan-4-ylmethyl)piperazin-1-yl]butanenitrile (CID 63339955) is 2-[4-(oxan-4-ylmethyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(oxan-4-ylmethyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(oxan-4-ylmethyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(CC2CCOCC2)CC1.
What is the InChIKey of 2-[4-(oxan-4-ylmethyl)piperazin-1-yl]butanenitrile?
The InChIKey is VOZGRIJUKQORSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-2-14(11-15)17-7-5-16(6-8-17)12-13-3-9-18-10-4-13/h13-14H,2-10,12H2,1H3.
What are the key properties of 2-[4-(oxan-4-ylmethyl)piperazin-1-yl]butanenitrile?
2-[4-(oxan-4-ylmethyl)piperazin-1-yl]butanenitrile has a molecular weight of 251.37 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxan-4-ylmethyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 63339955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).