4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile

C14H19N3 — CID 54934181

IUPAC4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile
SMILESCCN1CCN(c2ccc(C#N)cc2C)CC1
InChIInChI=1S/C14H19N3/c1-3-16-6-8-17(9-7-16)14-5-4-13(11-15)10-12(14)2/h4-5,10H,3,6-9H2,1-2H3
InChIKeyGWFAFBQEZCXQDI-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.01
Rot. Bonds2

About 4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile

4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile (PubChem CID 54934181) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile
PubChem CID54934181
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile
SMILESCCN1CCN(c2ccc(C#N)cc2C)CC1
InChIInChI=1S/C14H19N3/c1-3-16-6-8-17(9-7-16)14-5-4-13(11-15)10-12(14)2/h4-5,10H,3,6-9H2,1-2H3
InChIKeyGWFAFBQEZCXQDI-UHFFFAOYSA-N
XLogP2.01
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile (CID 54934181) is 4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile is CCN1CCN(c2ccc(C#N)cc2C)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile?
The InChIKey is GWFAFBQEZCXQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-3-16-6-8-17(9-7-16)14-5-4-13(11-15)10-12(14)2/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile?
4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile has a molecular weight of 229.33 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile is sourced from PubChem (CID 54934181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).