3-(2,5-diethylpiperazin-1-yl)benzonitrile

C15H21N3 — CID 102819056

IUPAC3-(2,5-diethylpiperazin-1-yl)benzonitrile
SMILESCCC1CN(c2cccc(C#N)c2)C(CC)CN1
InChIInChI=1S/C15H21N3/c1-3-13-11-18(14(4-2)10-17-13)15-7-5-6-12(8-15)9-16/h5-8,13-14,17H,3-4,10-11H2,1-2H3
InChIKeyROUXEAFJEQNRAZ-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.53
Rot. Bonds3

About 3-(2,5-diethylpiperazin-1-yl)benzonitrile

3-(2,5-diethylpiperazin-1-yl)benzonitrile (PubChem CID 102819056) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-(2,5-diethylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(2,5-diethylpiperazin-1-yl)benzonitrile
PubChem CID102819056
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-(2,5-diethylpiperazin-1-yl)benzonitrile
SMILESCCC1CN(c2cccc(C#N)c2)C(CC)CN1
InChIInChI=1S/C15H21N3/c1-3-13-11-18(14(4-2)10-17-13)15-7-5-6-12(8-15)9-16/h5-8,13-14,17H,3-4,10-11H2,1-2H3
InChIKeyROUXEAFJEQNRAZ-UHFFFAOYSA-N
XLogP2.53
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-diethylpiperazin-1-yl)benzonitrile?
The IUPAC name of 3-(2,5-diethylpiperazin-1-yl)benzonitrile (CID 102819056) is 3-(2,5-diethylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 3-(2,5-diethylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 3-(2,5-diethylpiperazin-1-yl)benzonitrile is CCC1CN(c2cccc(C#N)c2)C(CC)CN1.
What is the InChIKey of 3-(2,5-diethylpiperazin-1-yl)benzonitrile?
The InChIKey is ROUXEAFJEQNRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-3-13-11-18(14(4-2)10-17-13)15-7-5-6-12(8-15)9-16/h5-8,13-14,17H,3-4,10-11H2,1-2H3.
What are the key properties of 3-(2,5-diethylpiperazin-1-yl)benzonitrile?
3-(2,5-diethylpiperazin-1-yl)benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-diethylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 102819056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).