2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-piperazin-1-ylbenzonitrile

C22H26ClN5 — CID 135144391

IUPAC2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-piperazin-1-ylbenzonitrile
SMILESN#Cc1ccc(N2CCNCC2)cc1CN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H26ClN5/c23-20-2-5-21(6-3-20)28-13-11-26(12-14-28)17-19-15-22(4-1-18(19)16-24)27-9-7-25-8-10-27/h1-6,15,25H,7-14,17H2
InChIKeyZLNGGYXXTNPHSX-UHFFFAOYSA-N
MW395.94 g/mol
LogP2.94
Rot. Bonds4

About 2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-piperazin-1-ylbenzonitrile

2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-piperazin-1-ylbenzonitrile (PubChem CID 135144391) has the molecular formula C22H26ClN5 and a molecular weight of 395.94 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-piperazin-1-ylbenzonitrile
PubChem CID135144391
Molecular FormulaC22H26ClN5
Molecular Weight395.94 g/mol
Exact Mass395.19
IUPAC Name2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-piperazin-1-ylbenzonitrile
SMILESN#Cc1ccc(N2CCNCC2)cc1CN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H26ClN5/c23-20-2-5-21(6-3-20)28-13-11-26(12-14-28)17-19-15-22(4-1-18(19)16-24)27-9-7-25-8-10-27/h1-6,15,25H,7-14,17H2
InChIKeyZLNGGYXXTNPHSX-UHFFFAOYSA-N
XLogP2.94
TPSA45.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.94
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-piperazin-1-ylbenzonitrile?
The IUPAC name of 2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-piperazin-1-ylbenzonitrile (CID 135144391) is 2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-piperazin-1-ylbenzonitrile?
The canonical SMILES for 2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-piperazin-1-ylbenzonitrile is N#Cc1ccc(N2CCNCC2)cc1CN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-piperazin-1-ylbenzonitrile?
The InChIKey is ZLNGGYXXTNPHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5/c23-20-2-5-21(6-3-20)28-13-11-26(12-14-28)17-19-15-22(4-1-18(19)16-24)27-9-7-25-8-10-27/h1-6,15,25H,7-14,17H2.
What are the key properties of 2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-piperazin-1-ylbenzonitrile?
2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-piperazin-1-ylbenzonitrile has a molecular weight of 395.94 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 135144391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).