2-[4-(2-methoxyacetyl)piperazin-1-yl]pentanenitrile

C12H21N3O2 — CID 63337476

IUPAC2-[4-(2-methoxyacetyl)piperazin-1-yl]pentanenitrile
SMILESCCCC(C#N)N1CCN(C(=O)COC)CC1
InChIInChI=1S/C12H21N3O2/c1-3-4-11(9-13)14-5-7-15(8-6-14)12(16)10-17-2/h11H,3-8,10H2,1-2H3
InChIKeyNVNIGDICSPWPKY-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.47
Rot. Bonds5

About 2-[4-(2-methoxyacetyl)piperazin-1-yl]pentanenitrile

2-[4-(2-methoxyacetyl)piperazin-1-yl]pentanenitrile (PubChem CID 63337476) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-[4-(2-methoxyacetyl)piperazin-1-yl]pentanenitrile.

Molecular Properties

Compound Name2-[4-(2-methoxyacetyl)piperazin-1-yl]pentanenitrile
PubChem CID63337476
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-[4-(2-methoxyacetyl)piperazin-1-yl]pentanenitrile
SMILESCCCC(C#N)N1CCN(C(=O)COC)CC1
InChIInChI=1S/C12H21N3O2/c1-3-4-11(9-13)14-5-7-15(8-6-14)12(16)10-17-2/h11H,3-8,10H2,1-2H3
InChIKeyNVNIGDICSPWPKY-UHFFFAOYSA-N
XLogP0.47
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyacetyl)piperazin-1-yl]pentanenitrile?
The IUPAC name of 2-[4-(2-methoxyacetyl)piperazin-1-yl]pentanenitrile (CID 63337476) is 2-[4-(2-methoxyacetyl)piperazin-1-yl]pentanenitrile.
What is the SMILES notation for 2-[4-(2-methoxyacetyl)piperazin-1-yl]pentanenitrile?
The canonical SMILES for 2-[4-(2-methoxyacetyl)piperazin-1-yl]pentanenitrile is CCCC(C#N)N1CCN(C(=O)COC)CC1.
What is the InChIKey of 2-[4-(2-methoxyacetyl)piperazin-1-yl]pentanenitrile?
The InChIKey is NVNIGDICSPWPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-3-4-11(9-13)14-5-7-15(8-6-14)12(16)10-17-2/h11H,3-8,10H2,1-2H3.
What are the key properties of 2-[4-(2-methoxyacetyl)piperazin-1-yl]pentanenitrile?
2-[4-(2-methoxyacetyl)piperazin-1-yl]pentanenitrile has a molecular weight of 239.32 g/mol, XLogP of 0.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyacetyl)piperazin-1-yl]pentanenitrile is sourced from PubChem (CID 63337476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).