2-[(Z)-3-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enylidene]propanedinitrile

C23H22N4 — CID 6113539

IUPAC2-[(Z)-3-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enylidene]propanedinitrile
SMILESCc1ccc(/C(=C/C=C(C#N)C#N)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C23H22N4/c1-19-7-10-21(11-8-19)23(12-9-20(17-24)18-25)27-15-13-26(14-16-27)22-5-3-2-4-6-22/h2-12H,13-16H2,1H3/b23-12-
InChIKeyDDAWDDBVMBSXLW-FMCGGJTJSA-N
MW354.46 g/mol
LogP4.13
Rot. Bonds4

About 2-[(Z)-3-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enylidene]propanedinitrile

2-[(Z)-3-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enylidene]propanedinitrile (PubChem CID 6113539) has the molecular formula C23H22N4 and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-[(Z)-3-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(Z)-3-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enylidene]propanedinitrile
PubChem CID6113539
Molecular FormulaC23H22N4
Molecular Weight354.46 g/mol
Exact Mass354.18
IUPAC Name2-[(Z)-3-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enylidene]propanedinitrile
SMILESCc1ccc(/C(=C/C=C(C#N)C#N)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C23H22N4/c1-19-7-10-21(11-8-19)23(12-9-20(17-24)18-25)27-15-13-26(14-16-27)22-5-3-2-4-6-22/h2-12H,13-16H2,1H3/b23-12-
InChIKeyDDAWDDBVMBSXLW-FMCGGJTJSA-N
XLogP4.13
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.13
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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Related Compounds

2-[(Z)-3-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enylidene]propanedinitrile
CID 6003619
ethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate
CID 5112594
2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile
CID 87798940
ethyl 5-(4-chlorophenyl)-2-cyano-5-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate
CID 4986435
2-[[5-(4-phenylpiperazin-1-yl)furan-2-yl]methylidene]propanedinitrile
CID 71372843
N'-cyano-4-phenylpiperazine-1-carboximidamide;ethene
CID 142010836
[5-(4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 1322866
(E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enenitrile
CID 10655579
3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile
CID 2763621
(E)-3-morpholin-4-yl-3-phenylprop-2-enenitrile
CID 10846305
bis[4-(4-phenylpiperazine-1-carbonyl)phenyl]methanone
CID 86192907
4-[2-oxo-2-(4-phenylpiperazin-1-yl)acetyl]piperazine-1-carbaldehyde
CID 108530923

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(Z)-3-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enylidene]propanedinitrile (CID 6113539) is 2-[(Z)-3-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(Z)-3-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(Z)-3-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enylidene]propanedinitrile is Cc1ccc(/C(=C/C=C(C#N)C#N)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[(Z)-3-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enylidene]propanedinitrile?
The InChIKey is DDAWDDBVMBSXLW-FMCGGJTJSA-N. The full InChI is InChI=1S/C23H22N4/c1-19-7-10-21(11-8-19)23(12-9-20(17-24)18-25)27-15-13-26(14-16-27)22-5-3-2-4-6-22/h2-12H,13-16H2,1H3/b23-12-.
What are the key properties of 2-[(Z)-3-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enylidene]propanedinitrile?
2-[(Z)-3-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enylidene]propanedinitrile has a molecular weight of 354.46 g/mol, XLogP of 4.13, 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-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 6113539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).