4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]butanenitrile

C15H22N4 — CID 71873675

IUPAC4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]butanenitrile
SMILESCC(c1cccnc1)N1CCN(CCCC#N)CC1
InChIInChI=1S/C15H22N4/c1-14(15-5-4-7-17-13-15)19-11-9-18(10-12-19)8-3-2-6-16/h4-5,7,13-14H,2-3,8-12H2,1H3
InChIKeyQVOAYUHKBNNLEN-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.06
Rot. Bonds5

About 4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]butanenitrile

4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]butanenitrile (PubChem CID 71873675) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]butanenitrile
PubChem CID71873675
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]butanenitrile
SMILESCC(c1cccnc1)N1CCN(CCCC#N)CC1
InChIInChI=1S/C15H22N4/c1-14(15-5-4-7-17-13-15)19-11-9-18(10-12-19)8-3-2-6-16/h4-5,7,13-14H,2-3,8-12H2,1H3
InChIKeyQVOAYUHKBNNLEN-UHFFFAOYSA-N
XLogP2.06
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]butanenitrile (CID 71873675) is 4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]butanenitrile is CC(c1cccnc1)N1CCN(CCCC#N)CC1.
What is the InChIKey of 4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]butanenitrile?
The InChIKey is QVOAYUHKBNNLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-14(15-5-4-7-17-13-15)19-11-9-18(10-12-19)8-3-2-6-16/h4-5,7,13-14H,2-3,8-12H2,1H3.
What are the key properties of 4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]butanenitrile?
4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]butanenitrile has a molecular weight of 258.37 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 71873675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).