2-[[5-(4-phenylpiperazin-1-yl)furan-2-yl]methylidene]propanedinitrile

C18H16N4O — CID 71372843

IUPAC2-[[5-(4-phenylpiperazin-1-yl)furan-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(N2CCN(c3ccccc3)CC2)o1
InChIInChI=1S/C18H16N4O/c19-13-15(14-20)12-17-6-7-18(23-17)22-10-8-21(9-11-22)16-4-2-1-3-5-16/h1-7,12H,8-11H2
InChIKeyJQFPYLRAFGIGMJ-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.04
Rot. Bonds3

About 2-[[5-(4-phenylpiperazin-1-yl)furan-2-yl]methylidene]propanedinitrile

2-[[5-(4-phenylpiperazin-1-yl)furan-2-yl]methylidene]propanedinitrile (PubChem CID 71372843) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[[5-(4-phenylpiperazin-1-yl)furan-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-(4-phenylpiperazin-1-yl)furan-2-yl]methylidene]propanedinitrile
PubChem CID71372843
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name2-[[5-(4-phenylpiperazin-1-yl)furan-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(N2CCN(c3ccccc3)CC2)o1
InChIInChI=1S/C18H16N4O/c19-13-15(14-20)12-17-6-7-18(23-17)22-10-8-21(9-11-22)16-4-2-1-3-5-16/h1-7,12H,8-11H2
InChIKeyJQFPYLRAFGIGMJ-UHFFFAOYSA-N
XLogP3.04
TPSA67.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_furan_B(2)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-phenylpiperazin-1-yl)furan-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-(4-phenylpiperazin-1-yl)furan-2-yl]methylidene]propanedinitrile (CID 71372843) is 2-[[5-(4-phenylpiperazin-1-yl)furan-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-(4-phenylpiperazin-1-yl)furan-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-(4-phenylpiperazin-1-yl)furan-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(N2CCN(c3ccccc3)CC2)o1.
What is the InChIKey of 2-[[5-(4-phenylpiperazin-1-yl)furan-2-yl]methylidene]propanedinitrile?
The InChIKey is JQFPYLRAFGIGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c19-13-15(14-20)12-17-6-7-18(23-17)22-10-8-21(9-11-22)16-4-2-1-3-5-16/h1-7,12H,8-11H2.
What are the key properties of 2-[[5-(4-phenylpiperazin-1-yl)furan-2-yl]methylidene]propanedinitrile?
2-[[5-(4-phenylpiperazin-1-yl)furan-2-yl]methylidene]propanedinitrile has a molecular weight of 304.35 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-phenylpiperazin-1-yl)furan-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 71372843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).