4-(4-ethylphenyl)-N-(2-methylbut-3-yn-2-yl)benzamide

C20H21NO — CID 2799407

IUPAC4-(4-ethylphenyl)-N-(2-methylbut-3-yn-2-yl)benzamide
SMILESC#CC(C)(C)NC(=O)c1ccc(-c2ccc(CC)cc2)cc1
InChIInChI=1S/C20H21NO/c1-5-15-7-9-16(10-8-15)17-11-13-18(14-12-17)19(22)21-20(3,4)6-2/h2,7-14H,5H2,1,3-4H3,(H,21,22)
InChIKeyVVFOYUGXUHCLKP-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.06
Rot. Bonds4

About 4-(4-ethylphenyl)-N-(2-methylbut-3-yn-2-yl)benzamide

4-(4-ethylphenyl)-N-(2-methylbut-3-yn-2-yl)benzamide (PubChem CID 2799407) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-N-(2-methylbut-3-yn-2-yl)benzamide.

Molecular Properties

Compound Name4-(4-ethylphenyl)-N-(2-methylbut-3-yn-2-yl)benzamide
PubChem CID2799407
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name4-(4-ethylphenyl)-N-(2-methylbut-3-yn-2-yl)benzamide
SMILESC#CC(C)(C)NC(=O)c1ccc(-c2ccc(CC)cc2)cc1
InChIInChI=1S/C20H21NO/c1-5-15-7-9-16(10-8-15)17-11-13-18(14-12-17)19(22)21-20(3,4)6-2/h2,7-14H,5H2,1,3-4H3,(H,21,22)
InChIKeyVVFOYUGXUHCLKP-UHFFFAOYSA-N
XLogP4.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-(4-ethylphenyl)-N-(2-methylbut-3-yn-2-yl)benzamide?
The IUPAC name of 4-(4-ethylphenyl)-N-(2-methylbut-3-yn-2-yl)benzamide (CID 2799407) is 4-(4-ethylphenyl)-N-(2-methylbut-3-yn-2-yl)benzamide.
What is the SMILES notation for 4-(4-ethylphenyl)-N-(2-methylbut-3-yn-2-yl)benzamide?
The canonical SMILES for 4-(4-ethylphenyl)-N-(2-methylbut-3-yn-2-yl)benzamide is C#CC(C)(C)NC(=O)c1ccc(-c2ccc(CC)cc2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-N-(2-methylbut-3-yn-2-yl)benzamide?
The InChIKey is VVFOYUGXUHCLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-5-15-7-9-16(10-8-15)17-11-13-18(14-12-17)19(22)21-20(3,4)6-2/h2,7-14H,5H2,1,3-4H3,(H,21,22).
What are the key properties of 4-(4-ethylphenyl)-N-(2-methylbut-3-yn-2-yl)benzamide?
4-(4-ethylphenyl)-N-(2-methylbut-3-yn-2-yl)benzamide has a molecular weight of 291.39 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-N-(2-methylbut-3-yn-2-yl)benzamide is sourced from PubChem (CID 2799407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).