2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile

C15H18N4 — CID 107106229

IUPAC2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1N1CCN(C(C)C#N)CC1
InChIInChI=1S/C15H18N4/c1-12-4-3-5-14(11-17)15(12)19-8-6-18(7-9-19)13(2)10-16/h3-5,13H,6-9H2,1-2H3
InChIKeyRSJBKHBIAKUMLX-UHFFFAOYSA-N
MW254.34 g/mol
LogP1.90
Rot. Bonds2

About 2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile

2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile (PubChem CID 107106229) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile
PubChem CID107106229
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1N1CCN(C(C)C#N)CC1
InChIInChI=1S/C15H18N4/c1-12-4-3-5-14(11-17)15(12)19-8-6-18(7-9-19)13(2)10-16/h3-5,13H,6-9H2,1-2H3
InChIKeyRSJBKHBIAKUMLX-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 2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile?
The IUPAC name of 2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile (CID 107106229) is 2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile is Cc1cccc(C#N)c1N1CCN(C(C)C#N)CC1.
What is the InChIKey of 2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile?
The InChIKey is RSJBKHBIAKUMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-12-4-3-5-14(11-17)15(12)19-8-6-18(7-9-19)13(2)10-16/h3-5,13H,6-9H2,1-2H3.
What are the key properties of 2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile?
2-[4-(1-cyanoethyl)piperazin-1-yl]-3-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 2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile is sourced from PubChem (CID 107106229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).