phenyl-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]methanone

C20H20N2O — CID 575440

IUPACphenyl-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(CC#Cc2ccccc2)CC1
InChIInChI=1S/C20H20N2O/c23-20(19-11-5-2-6-12-19)22-16-14-21(15-17-22)13-7-10-18-8-3-1-4-9-18/h1-6,8-9,11-12H,13-17H2
InChIKeyLQMXIBDPZVMOEL-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.50
Rot. Bonds2

About phenyl-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]methanone

phenyl-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]methanone (PubChem CID 575440) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is phenyl-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]methanone
PubChem CID575440
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Namephenyl-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(CC#Cc2ccccc2)CC1
InChIInChI=1S/C20H20N2O/c23-20(19-11-5-2-6-12-19)22-16-14-21(15-17-22)13-7-10-18-8-3-1-4-9-18/h1-6,8-9,11-12H,13-17H2
InChIKeyLQMXIBDPZVMOEL-UHFFFAOYSA-N
XLogP2.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze phenyl-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]methanone?
The IUPAC name of phenyl-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]methanone (CID 575440) is phenyl-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]methanone.
What is the SMILES notation for phenyl-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]methanone?
The canonical SMILES for phenyl-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]methanone is O=C(c1ccccc1)N1CCN(CC#Cc2ccccc2)CC1.
What is the InChIKey of phenyl-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]methanone?
The InChIKey is LQMXIBDPZVMOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c23-20(19-11-5-2-6-12-19)22-16-14-21(15-17-22)13-7-10-18-8-3-1-4-9-18/h1-6,8-9,11-12H,13-17H2.
What are the key properties of phenyl-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]methanone?
phenyl-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]methanone has a molecular weight of 304.39 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]methanone is sourced from PubChem (CID 575440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).