1-[4-(3-chlorophenyl)but-1-en-3-yn-2-yl]-2-methylidene-4-(oxan-4-yl)piperazine

C20H23ClN2O — CID 153328638

IUPAC1-[4-(3-chlorophenyl)but-1-en-3-yn-2-yl]-2-methylidene-4-(oxan-4-yl)piperazine
SMILESC=C(C#Cc1cccc(Cl)c1)N1CCN(C2CCOCC2)CC1=C
InChIInChI=1S/C20H23ClN2O/c1-16(6-7-18-4-3-5-19(21)14-18)23-11-10-22(15-17(23)2)20-8-12-24-13-9-20/h3-5,14,20H,1-2,8-13,15H2
InChIKeyWUUYOYUQWJAUEF-UHFFFAOYSA-N
MW342.87 g/mol
LogP3.52
Rot. Bonds2

About 1-[4-(3-chlorophenyl)but-1-en-3-yn-2-yl]-2-methylidene-4-(oxan-4-yl)piperazine

1-[4-(3-chlorophenyl)but-1-en-3-yn-2-yl]-2-methylidene-4-(oxan-4-yl)piperazine (PubChem CID 153328638) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)but-1-en-3-yn-2-yl]-2-methylidene-4-(oxan-4-yl)piperazine.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)but-1-en-3-yn-2-yl]-2-methylidene-4-(oxan-4-yl)piperazine
PubChem CID153328638
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Name1-[4-(3-chlorophenyl)but-1-en-3-yn-2-yl]-2-methylidene-4-(oxan-4-yl)piperazine
SMILESC=C(C#Cc1cccc(Cl)c1)N1CCN(C2CCOCC2)CC1=C
InChIInChI=1S/C20H23ClN2O/c1-16(6-7-18-4-3-5-19(21)14-18)23-11-10-22(15-17(23)2)20-8-12-24-13-9-20/h3-5,14,20H,1-2,8-13,15H2
InChIKeyWUUYOYUQWJAUEF-UHFFFAOYSA-N
XLogP3.52
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)but-1-en-3-yn-2-yl]-2-methylidene-4-(oxan-4-yl)piperazine?
The IUPAC name of 1-[4-(3-chlorophenyl)but-1-en-3-yn-2-yl]-2-methylidene-4-(oxan-4-yl)piperazine (CID 153328638) is 1-[4-(3-chlorophenyl)but-1-en-3-yn-2-yl]-2-methylidene-4-(oxan-4-yl)piperazine.
What is the SMILES notation for 1-[4-(3-chlorophenyl)but-1-en-3-yn-2-yl]-2-methylidene-4-(oxan-4-yl)piperazine?
The canonical SMILES for 1-[4-(3-chlorophenyl)but-1-en-3-yn-2-yl]-2-methylidene-4-(oxan-4-yl)piperazine is C=C(C#Cc1cccc(Cl)c1)N1CCN(C2CCOCC2)CC1=C.
What is the InChIKey of 1-[4-(3-chlorophenyl)but-1-en-3-yn-2-yl]-2-methylidene-4-(oxan-4-yl)piperazine?
The InChIKey is WUUYOYUQWJAUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O/c1-16(6-7-18-4-3-5-19(21)14-18)23-11-10-22(15-17(23)2)20-8-12-24-13-9-20/h3-5,14,20H,1-2,8-13,15H2.
What are the key properties of 1-[4-(3-chlorophenyl)but-1-en-3-yn-2-yl]-2-methylidene-4-(oxan-4-yl)piperazine?
1-[4-(3-chlorophenyl)but-1-en-3-yn-2-yl]-2-methylidene-4-(oxan-4-yl)piperazine has a molecular weight of 342.87 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)but-1-en-3-yn-2-yl]-2-methylidene-4-(oxan-4-yl)piperazine is sourced from PubChem (CID 153328638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).