4-tert-butyl-N-hex-1-yn-3-ylbenzamide

C17H23NO — CID 106228291

IUPAC4-tert-butyl-N-hex-1-yn-3-ylbenzamide
SMILESC#CC(CCC)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H23NO/c1-6-8-15(7-2)18-16(19)13-9-11-14(12-10-13)17(3,4)5/h2,9-12,15H,6,8H2,1,3-5H3,(H,18,19)
InChIKeyYPCRHFLUMODMLG-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.52
Rot. Bonds4

About 4-tert-butyl-N-hex-1-yn-3-ylbenzamide

4-tert-butyl-N-hex-1-yn-3-ylbenzamide (PubChem CID 106228291) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-tert-butyl-N-hex-1-yn-3-ylbenzamide.

Molecular Properties

Compound Name4-tert-butyl-N-hex-1-yn-3-ylbenzamide
PubChem CID106228291
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name4-tert-butyl-N-hex-1-yn-3-ylbenzamide
SMILESC#CC(CCC)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H23NO/c1-6-8-15(7-2)18-16(19)13-9-11-14(12-10-13)17(3,4)5/h2,9-12,15H,6,8H2,1,3-5H3,(H,18,19)
InChIKeyYPCRHFLUMODMLG-UHFFFAOYSA-N
XLogP3.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.52
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

4-tert-butyl-N-heptan-4-ylbenzamide
CID 138525805
4-amino-N-hex-1-yn-3-yl-3-methylbenzamide
CID 114160341
6-(hex-1-yn-3-ylcarbamoyl)pyridine-3-carboxylic acid
CID 106232900
2-(4-aminophenyl)-N-hex-1-yn-3-yl-2-methylpropanamide
CID 106230555
N-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine
CID 106226028
3-amino-4-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223471
4-amino-N-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]benzamide
CID 106230565
3-amino-N-hex-1-yn-3-ylbenzamide
CID 106223490
N-[(3S)-hex-1-yn-3-yl]-4-[(3-methylbut-2-enoylamino)methyl]benzamide
CID 99795477
4-tert-butyl-N-[(2R)-3-methyl-1-oxo-1-[[(2R)-pentan-2-yl]amino]butan-2-yl]benzamide
CID 30481179
4-amino-N-hex-1-yn-3-yl-2-methylbenzamide
CID 106223497
2-(aminomethyl)-N-hex-1-yn-3-ylpyridine-4-carboxamide
CID 106230667

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-hex-1-yn-3-ylbenzamide?
The IUPAC name of 4-tert-butyl-N-hex-1-yn-3-ylbenzamide (CID 106228291) is 4-tert-butyl-N-hex-1-yn-3-ylbenzamide.
What is the SMILES notation for 4-tert-butyl-N-hex-1-yn-3-ylbenzamide?
The canonical SMILES for 4-tert-butyl-N-hex-1-yn-3-ylbenzamide is C#CC(CCC)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-hex-1-yn-3-ylbenzamide?
The InChIKey is YPCRHFLUMODMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-6-8-15(7-2)18-16(19)13-9-11-14(12-10-13)17(3,4)5/h2,9-12,15H,6,8H2,1,3-5H3,(H,18,19).
What are the key properties of 4-tert-butyl-N-hex-1-yn-3-ylbenzamide?
4-tert-butyl-N-hex-1-yn-3-ylbenzamide has a molecular weight of 257.38 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-hex-1-yn-3-ylbenzamide is sourced from PubChem (CID 106228291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).