3-(4-tert-butylphenyl)-N-(2-phenylethyl)prop-2-ynamide

C21H23NO — CID 68944903

IUPAC3-(4-tert-butylphenyl)-N-(2-phenylethyl)prop-2-ynamide
SMILESCC(C)(C)c1ccc(C#CC(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C21H23NO/c1-21(2,3)19-12-9-18(10-13-19)11-14-20(23)22-16-15-17-7-5-4-6-8-17/h4-10,12-13H,15-16H2,1-3H3,(H,22,23)
InChIKeyQZLHWCGEXTVHLI-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.69
Rot. Bonds3

About 3-(4-tert-butylphenyl)-N-(2-phenylethyl)prop-2-ynamide

3-(4-tert-butylphenyl)-N-(2-phenylethyl)prop-2-ynamide (PubChem CID 68944903) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-(2-phenylethyl)prop-2-ynamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-(2-phenylethyl)prop-2-ynamide
PubChem CID68944903
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name3-(4-tert-butylphenyl)-N-(2-phenylethyl)prop-2-ynamide
SMILESCC(C)(C)c1ccc(C#CC(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C21H23NO/c1-21(2,3)19-12-9-18(10-13-19)11-14-20(23)22-16-15-17-7-5-4-6-8-17/h4-10,12-13H,15-16H2,1-3H3,(H,22,23)
InChIKeyQZLHWCGEXTVHLI-UHFFFAOYSA-N
XLogP3.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-N-(2-phenylethyl)prop-2-ynamide
CID 68944668
3-(4-tert-butylphenyl)-N-(2-pyridin-2-ylethyl)prop-2-ynamide
CID 23627982
3-(4-fluoro-3-methylphenyl)-N-(2-phenylethyl)prop-2-ynamide
CID 68941446
3-(3-chlorophenyl)-N-(2-phenylethyl)prop-2-ynamide
CID 23627864
3-(2-methylphenyl)-N-[2-(4-methylphenyl)ethyl]prop-2-ynamide
CID 68945842
4-tert-butyl-N-[3-(2-phenylethylamino)propyl]benzamide
CID 118607429
2-(N-acetyl-4-tert-butylanilino)-N-(2-phenylethyl)acetamide
CID 113170587
(2S)-2-acetamido-N-[2-(4-tert-butylphenyl)ethyl]-3-phenylpropanamide
CID 167860964
N-(2-hydroxy-2-phenylpropyl)-3-phenylprop-2-ynamide
CID 111825050
1-(4-tert-butylphenyl)sulfonyl-3-(2-phenylethyl)urea
CID 141051809
1-(4-tert-butylphenyl)-3-(3-phenylpropyl)urea
CID 108884934
N-[2-(3,4-dichlorophenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 68941475

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-(2-phenylethyl)prop-2-ynamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-(2-phenylethyl)prop-2-ynamide (CID 68944903) is 3-(4-tert-butylphenyl)-N-(2-phenylethyl)prop-2-ynamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-(2-phenylethyl)prop-2-ynamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-(2-phenylethyl)prop-2-ynamide is CC(C)(C)c1ccc(C#CC(=O)NCCc2ccccc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-(2-phenylethyl)prop-2-ynamide?
The InChIKey is QZLHWCGEXTVHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO/c1-21(2,3)19-12-9-18(10-13-19)11-14-20(23)22-16-15-17-7-5-4-6-8-17/h4-10,12-13H,15-16H2,1-3H3,(H,22,23).
What are the key properties of 3-(4-tert-butylphenyl)-N-(2-phenylethyl)prop-2-ynamide?
3-(4-tert-butylphenyl)-N-(2-phenylethyl)prop-2-ynamide has a molecular weight of 305.42 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-(2-phenylethyl)prop-2-ynamide is sourced from PubChem (CID 68944903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).