4-[4-(1-cyanoethyl)piperazin-1-yl]-2-methylbenzonitrile

C15H18N4 — CID 81273412

IUPAC4-[4-(1-cyanoethyl)piperazin-1-yl]-2-methylbenzonitrile
SMILESCc1cc(N2CCN(C(C)C#N)CC2)ccc1C#N
InChIInChI=1S/C15H18N4/c1-12-9-15(4-3-14(12)11-17)19-7-5-18(6-8-19)13(2)10-16/h3-4,9,13H,5-8H2,1-2H3
InChIKeyVOSJJGPOKQISOQ-UHFFFAOYSA-N
MW254.34 g/mol
LogP1.90
Rot. Bonds2

About 4-[4-(1-cyanoethyl)piperazin-1-yl]-2-methylbenzonitrile

4-[4-(1-cyanoethyl)piperazin-1-yl]-2-methylbenzonitrile (PubChem CID 81273412) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 4-[4-(1-cyanoethyl)piperazin-1-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[4-(1-cyanoethyl)piperazin-1-yl]-2-methylbenzonitrile
PubChem CID81273412
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name4-[4-(1-cyanoethyl)piperazin-1-yl]-2-methylbenzonitrile
SMILESCc1cc(N2CCN(C(C)C#N)CC2)ccc1C#N
InChIInChI=1S/C15H18N4/c1-12-9-15(4-3-14(12)11-17)19-7-5-18(6-8-19)13(2)10-16/h3-4,9,13H,5-8H2,1-2H3
InChIKeyVOSJJGPOKQISOQ-UHFFFAOYSA-N
XLogP1.90
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-cyanoethyl)piperazin-1-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[4-(1-cyanoethyl)piperazin-1-yl]-2-methylbenzonitrile (CID 81273412) is 4-[4-(1-cyanoethyl)piperazin-1-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[4-(1-cyanoethyl)piperazin-1-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[4-(1-cyanoethyl)piperazin-1-yl]-2-methylbenzonitrile is Cc1cc(N2CCN(C(C)C#N)CC2)ccc1C#N.
What is the InChIKey of 4-[4-(1-cyanoethyl)piperazin-1-yl]-2-methylbenzonitrile?
The InChIKey is VOSJJGPOKQISOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-12-9-15(4-3-14(12)11-17)19-7-5-18(6-8-19)13(2)10-16/h3-4,9,13H,5-8H2,1-2H3.
What are the key properties of 4-[4-(1-cyanoethyl)piperazin-1-yl]-2-methylbenzonitrile?
4-[4-(1-cyanoethyl)piperazin-1-yl]-2-methylbenzonitrile has a molecular weight of 254.34 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-cyanoethyl)piperazin-1-yl]-2-methylbenzonitrile is sourced from PubChem (CID 81273412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).