2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]propanenitrile

C13H24N4O — CID 75503220

IUPAC2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]propanenitrile
SMILESCCN(CC)CC(=O)N1CCN(C(C)C#N)CC1
InChIInChI=1S/C13H24N4O/c1-4-15(5-2)11-13(18)17-8-6-16(7-9-17)12(3)10-14/h12H,4-9,11H2,1-3H3
InChIKeyKFYPFUVDDQFZIX-UHFFFAOYSA-N
MW252.36 g/mol
LogP0.38
Rot. Bonds5

About 2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]propanenitrile

2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]propanenitrile (PubChem CID 75503220) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]propanenitrile
PubChem CID75503220
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]propanenitrile
SMILESCCN(CC)CC(=O)N1CCN(C(C)C#N)CC1
InChIInChI=1S/C13H24N4O/c1-4-15(5-2)11-13(18)17-8-6-16(7-9-17)12(3)10-14/h12H,4-9,11H2,1-3H3
InChIKeyKFYPFUVDDQFZIX-UHFFFAOYSA-N
XLogP0.38
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]propanenitrile (CID 75503220) is 2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]propanenitrile is CCN(CC)CC(=O)N1CCN(C(C)C#N)CC1.
What is the InChIKey of 2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]propanenitrile?
The InChIKey is KFYPFUVDDQFZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-4-15(5-2)11-13(18)17-8-6-16(7-9-17)12(3)10-14/h12H,4-9,11H2,1-3H3.
What are the key properties of 2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]propanenitrile?
2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]propanenitrile has a molecular weight of 252.36 g/mol, XLogP of 0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 75503220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).