4-[1-[4-[2-(4-fluoroanilino)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile

C26H35FN4 — CID 22718263

IUPAC4-[1-[4-[2-(4-fluoroanilino)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile
SMILESCCCCCC(c1ccc(C#N)c(C)c1)N1CCN(CCNc2ccc(F)cc2)CC1
InChIInChI=1S/C26H35FN4/c1-3-4-5-6-26(22-7-8-23(20-28)21(2)19-22)31-17-15-30(16-18-31)14-13-29-25-11-9-24(27)10-12-25/h7-12,19,26,29H,3-6,13-18H2,1-2H3
InChIKeySSQWQIREFZGCMF-UHFFFAOYSA-N
MW422.59 g/mol
LogP5.36
Rot. Bonds10

About 4-[1-[4-[2-(4-fluoroanilino)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile

4-[1-[4-[2-(4-fluoroanilino)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile (PubChem CID 22718263) has the molecular formula C26H35FN4 and a molecular weight of 422.59 g/mol. Its IUPAC name is 4-[1-[4-[2-(4-fluoroanilino)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[1-[4-[2-(4-fluoroanilino)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile
PubChem CID22718263
Molecular FormulaC26H35FN4
Molecular Weight422.59 g/mol
Exact Mass422.28
IUPAC Name4-[1-[4-[2-(4-fluoroanilino)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile
SMILESCCCCCC(c1ccc(C#N)c(C)c1)N1CCN(CCNc2ccc(F)cc2)CC1
InChIInChI=1S/C26H35FN4/c1-3-4-5-6-26(22-7-8-23(20-28)21(2)19-22)31-17-15-30(16-18-31)14-13-29-25-11-9-24(27)10-12-25/h7-12,19,26,29H,3-6,13-18H2,1-2H3
InChIKeySSQWQIREFZGCMF-UHFFFAOYSA-N
XLogP5.36
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 55.36
H-Bond Donors ≤ 51
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-[1-[4-[2-(4-fluoroanilino)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile?
The IUPAC name of 4-[1-[4-[2-(4-fluoroanilino)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile (CID 22718263) is 4-[1-[4-[2-(4-fluoroanilino)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[1-[4-[2-(4-fluoroanilino)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile?
The canonical SMILES for 4-[1-[4-[2-(4-fluoroanilino)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile is CCCCCC(c1ccc(C#N)c(C)c1)N1CCN(CCNc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[1-[4-[2-(4-fluoroanilino)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile?
The InChIKey is SSQWQIREFZGCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4/c1-3-4-5-6-26(22-7-8-23(20-28)21(2)19-22)31-17-15-30(16-18-31)14-13-29-25-11-9-24(27)10-12-25/h7-12,19,26,29H,3-6,13-18H2,1-2H3.
What are the key properties of 4-[1-[4-[2-(4-fluoroanilino)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile?
4-[1-[4-[2-(4-fluoroanilino)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile has a molecular weight of 422.59 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[2-(4-fluoroanilino)ethyl]piperazin-1-yl]hexyl]-2-methylbenzonitrile is sourced from PubChem (CID 22718263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).