4-[(3-ethynylanilino)methyl]benzamide

C16H14N2O — CID 28564163

IUPAC4-[(3-ethynylanilino)methyl]benzamide
SMILESC#Cc1cccc(NCc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C16H14N2O/c1-2-12-4-3-5-15(10-12)18-11-13-6-8-14(9-7-13)16(17)19/h1,3-10,18H,11H2,(H2,17,19)
InChIKeyZYBQYAIJYRLSCS-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.38
Rot. Bonds4

About 4-[(3-ethynylanilino)methyl]benzamide

4-[(3-ethynylanilino)methyl]benzamide (PubChem CID 28564163) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[(3-ethynylanilino)methyl]benzamide.

Molecular Properties

Compound Name4-[(3-ethynylanilino)methyl]benzamide
PubChem CID28564163
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name4-[(3-ethynylanilino)methyl]benzamide
SMILESC#Cc1cccc(NCc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C16H14N2O/c1-2-12-4-3-5-15(10-12)18-11-13-6-8-14(9-7-13)16(17)19/h1,3-10,18H,11H2,(H2,17,19)
InChIKeyZYBQYAIJYRLSCS-UHFFFAOYSA-N
XLogP2.38
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.38
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

3-[(3-ethynylanilino)methyl]-4-fluorobenzamide
CID 28564172
4-[(3-methylanilino)methyl]benzamide
CID 28564307
2-[4-[(3-cyanoanilino)methyl]phenyl]prop-2-enamide
CID 22478755
4-[(3-sulfamoylanilino)methyl]benzamide
CID 43761254
4-[(3-methylsulfonylanilino)methyl]benzamide
CID 60713201
3-[(3-cyanoanilino)methyl]benzamide
CID 28580996
4-[(3-ethynylanilino)methyl]-2,6-difluorophenol
CID 79887180
3-[(4-iodophenyl)methylamino]benzamide
CID 107811157
4-[(3,4-dichloroanilino)methyl]benzamide
CID 28577960
3-[(4-fluorophenyl)methylamino]benzamide
CID 28650463
4-ethyl-N-(3-ethynylphenyl)benzamide
CID 18168132
2-[(3-ethynylanilino)methyl]benzoic acid
CID 103230660

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethynylanilino)methyl]benzamide?
The IUPAC name of 4-[(3-ethynylanilino)methyl]benzamide (CID 28564163) is 4-[(3-ethynylanilino)methyl]benzamide.
What is the SMILES notation for 4-[(3-ethynylanilino)methyl]benzamide?
The canonical SMILES for 4-[(3-ethynylanilino)methyl]benzamide is C#Cc1cccc(NCc2ccc(C(N)=O)cc2)c1.
What is the InChIKey of 4-[(3-ethynylanilino)methyl]benzamide?
The InChIKey is ZYBQYAIJYRLSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-2-12-4-3-5-15(10-12)18-11-13-6-8-14(9-7-13)16(17)19/h1,3-10,18H,11H2,(H2,17,19).
What are the key properties of 4-[(3-ethynylanilino)methyl]benzamide?
4-[(3-ethynylanilino)methyl]benzamide has a molecular weight of 250.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethynylanilino)methyl]benzamide is sourced from PubChem (CID 28564163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).