2-[(Z)-3-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enylidene]propanedinitrile

C22H18Cl2N4 — CID 6003619

IUPAC2-[(Z)-3-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C(/c1ccc(Cl)cc1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H18Cl2N4/c23-19-7-5-18(6-8-19)22(9-4-17(15-25)16-26)28-12-10-27(11-13-28)21-3-1-2-20(24)14-21/h1-9,14H,10-13H2/b22-9-
InChIKeyZGCVMEJRYDADFG-AFPJDJCSSA-N
MW409.32 g/mol
LogP5.13
Rot. Bonds4

About 2-[(Z)-3-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enylidene]propanedinitrile

2-[(Z)-3-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enylidene]propanedinitrile (PubChem CID 6003619) has the molecular formula C22H18Cl2N4 and a molecular weight of 409.32 g/mol. Its IUPAC name is 2-[(Z)-3-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(Z)-3-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enylidene]propanedinitrile
PubChem CID6003619
Molecular FormulaC22H18Cl2N4
Molecular Weight409.32 g/mol
Exact Mass408.09
IUPAC Name2-[(Z)-3-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C(/c1ccc(Cl)cc1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H18Cl2N4/c23-19-7-5-18(6-8-19)22(9-4-17(15-25)16-26)28-12-10-27(11-13-28)21-3-1-2-20(24)14-21/h1-9,14H,10-13H2/b22-9-
InChIKeyZGCVMEJRYDADFG-AFPJDJCSSA-N
XLogP5.13
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.32
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(Z)-3-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enylidene]propanedinitrile (CID 6003619) is 2-[(Z)-3-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(Z)-3-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(Z)-3-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enylidene]propanedinitrile is N#CC(C#N)=C/C=C(/c1ccc(Cl)cc1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[(Z)-3-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enylidene]propanedinitrile?
The InChIKey is ZGCVMEJRYDADFG-AFPJDJCSSA-N. The full InChI is InChI=1S/C22H18Cl2N4/c23-19-7-5-18(6-8-19)22(9-4-17(15-25)16-26)28-12-10-27(11-13-28)21-3-1-2-20(24)14-21/h1-9,14H,10-13H2/b22-9-.
What are the key properties of 2-[(Z)-3-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enylidene]propanedinitrile?
2-[(Z)-3-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enylidene]propanedinitrile has a molecular weight of 409.32 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 6003619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).