N-benzyl-4-cyano-N-[2-(2-phenylethynyl)phenyl]benzamide

C29H20N2O — CID 166175709

IUPACN-benzyl-4-cyano-N-[2-(2-phenylethynyl)phenyl]benzamide
SMILESN#Cc1ccc(C(=O)N(Cc2ccccc2)c2ccccc2C#Cc2ccccc2)cc1
InChIInChI=1S/C29H20N2O/c30-21-24-16-19-27(20-17-24)29(32)31(22-25-11-5-2-6-12-25)28-14-8-7-13-26(28)18-15-23-9-3-1-4-10-23/h1-14,16-17,19-20H,22H2
InChIKeyLVTOEFGLHOWPFS-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.81
Rot. Bonds4

About N-benzyl-4-cyano-N-[2-(2-phenylethynyl)phenyl]benzamide

N-benzyl-4-cyano-N-[2-(2-phenylethynyl)phenyl]benzamide (PubChem CID 166175709) has the molecular formula C29H20N2O and a molecular weight of 412.49 g/mol. Its IUPAC name is N-benzyl-4-cyano-N-[2-(2-phenylethynyl)phenyl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-cyano-N-[2-(2-phenylethynyl)phenyl]benzamide
PubChem CID166175709
Molecular FormulaC29H20N2O
Molecular Weight412.49 g/mol
Exact Mass412.16
IUPAC NameN-benzyl-4-cyano-N-[2-(2-phenylethynyl)phenyl]benzamide
SMILESN#Cc1ccc(C(=O)N(Cc2ccccc2)c2ccccc2C#Cc2ccccc2)cc1
InChIInChI=1S/C29H20N2O/c30-21-24-16-19-27(20-17-24)29(32)31(22-25-11-5-2-6-12-25)28-14-8-7-13-26(28)18-15-23-9-3-1-4-10-23/h1-14,16-17,19-20H,22H2
InChIKeyLVTOEFGLHOWPFS-UHFFFAOYSA-N
XLogP5.81
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N-benzyl-4-cyano-N-[2-(2-phenylethynyl)phenyl]benzamide?
The IUPAC name of N-benzyl-4-cyano-N-[2-(2-phenylethynyl)phenyl]benzamide (CID 166175709) is N-benzyl-4-cyano-N-[2-(2-phenylethynyl)phenyl]benzamide.
What is the SMILES notation for N-benzyl-4-cyano-N-[2-(2-phenylethynyl)phenyl]benzamide?
The canonical SMILES for N-benzyl-4-cyano-N-[2-(2-phenylethynyl)phenyl]benzamide is N#Cc1ccc(C(=O)N(Cc2ccccc2)c2ccccc2C#Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-cyano-N-[2-(2-phenylethynyl)phenyl]benzamide?
The InChIKey is LVTOEFGLHOWPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2O/c30-21-24-16-19-27(20-17-24)29(32)31(22-25-11-5-2-6-12-25)28-14-8-7-13-26(28)18-15-23-9-3-1-4-10-23/h1-14,16-17,19-20H,22H2.
What are the key properties of N-benzyl-4-cyano-N-[2-(2-phenylethynyl)phenyl]benzamide?
N-benzyl-4-cyano-N-[2-(2-phenylethynyl)phenyl]benzamide has a molecular weight of 412.49 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-cyano-N-[2-(2-phenylethynyl)phenyl]benzamide is sourced from PubChem (CID 166175709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).