3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide

C22H16N2O2 — CID 22110606

IUPAC3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide
SMILESNC(=O)c1cccc(NC(=O)c2ccc(C#Cc3ccccc3)cc2)c1
InChIInChI=1S/C22H16N2O2/c23-21(25)19-7-4-8-20(15-19)24-22(26)18-13-11-17(12-14-18)10-9-16-5-2-1-3-6-16/h1-8,11-15H,(H2,23,25)(H,24,26)
InChIKeyFCFHCKMHDKQSQQ-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.44
Rot. Bonds3

About 3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide

3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide (PubChem CID 22110606) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide
PubChem CID22110606
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide
SMILESNC(=O)c1cccc(NC(=O)c2ccc(C#Cc3ccccc3)cc2)c1
InChIInChI=1S/C22H16N2O2/c23-21(25)19-7-4-8-20(15-19)24-22(26)18-13-11-17(12-14-18)10-9-16-5-2-1-3-6-16/h1-8,11-15H,(H2,23,25)(H,24,26)
InChIKeyFCFHCKMHDKQSQQ-UHFFFAOYSA-N
XLogP3.44
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylethynyl)benzamide
CID 23130608
3-[(4-phenylmethoxybenzoyl)amino]benzamide
CID 78779054
3-[[4-(bromomethyl)benzoyl]amino]benzamide
CID 103693338
4-N-(3-bromophenyl)benzene-1,4-dicarboxamide
CID 30844565
3-[(3-hydroxybenzoyl)amino]benzamide
CID 103605136
4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide
CID 35230362
3-carbamothioyl-N-(3-carbamoylphenyl)benzamide
CID 107811391
3-benzamido-N-(3-bromophenyl)benzamide
CID 1304486
2-N-phenylnaphthalene-2,6-dicarboxamide
CID 57399617
2-amino-N-(3-carbamoylphenyl)benzamide
CID 43402945
N-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide
CID 39723048
3-[[4-(acetamidomethyl)benzoyl]amino]benzamide
CID 78807046

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide?
The IUPAC name of 3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide (CID 22110606) is 3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide.
What is the SMILES notation for 3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide?
The canonical SMILES for 3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide is NC(=O)c1cccc(NC(=O)c2ccc(C#Cc3ccccc3)cc2)c1.
What is the InChIKey of 3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide?
The InChIKey is FCFHCKMHDKQSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2/c23-21(25)19-7-4-8-20(15-19)24-22(26)18-13-11-17(12-14-18)10-9-16-5-2-1-3-6-16/h1-8,11-15H,(H2,23,25)(H,24,26).
What are the key properties of 3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide?
3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide has a molecular weight of 340.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide is sourced from PubChem (CID 22110606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).