N-tert-butyl-2-[4-[2-(tert-butylcarbamoyl)phenyl]-2-oxobut-3-ynyl]benzamide

C26H30N2O3 — CID 102147441

IUPACN-tert-butyl-2-[4-[2-(tert-butylcarbamoyl)phenyl]-2-oxobut-3-ynyl]benzamide
SMILESCC(C)(C)NC(=O)c1ccccc1C#CC(=O)Cc1ccccc1C(=O)NC(C)(C)C
InChIInChI=1S/C26H30N2O3/c1-25(2,3)27-23(30)21-13-9-7-11-18(21)15-16-20(29)17-19-12-8-10-14-22(19)24(31)28-26(4,5)6/h7-14H,17H2,1-6H3,(H,27,30)(H,28,31)
InChIKeyKMNRBJDRAVPRLR-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.91
Rot. Bonds4

About N-tert-butyl-2-[4-[2-(tert-butylcarbamoyl)phenyl]-2-oxobut-3-ynyl]benzamide

N-tert-butyl-2-[4-[2-(tert-butylcarbamoyl)phenyl]-2-oxobut-3-ynyl]benzamide (PubChem CID 102147441) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[2-(tert-butylcarbamoyl)phenyl]-2-oxobut-3-ynyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[2-(tert-butylcarbamoyl)phenyl]-2-oxobut-3-ynyl]benzamide
PubChem CID102147441
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC NameN-tert-butyl-2-[4-[2-(tert-butylcarbamoyl)phenyl]-2-oxobut-3-ynyl]benzamide
SMILESCC(C)(C)NC(=O)c1ccccc1C#CC(=O)Cc1ccccc1C(=O)NC(C)(C)C
InChIInChI=1S/C26H30N2O3/c1-25(2,3)27-23(30)21-13-9-7-11-18(21)15-16-20(29)17-19-12-8-10-14-22(19)24(31)28-26(4,5)6/h7-14H,17H2,1-6H3,(H,27,30)(H,28,31)
InChIKeyKMNRBJDRAVPRLR-UHFFFAOYSA-N
XLogP3.91
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-tert-butyl-2-[4-[2-(tert-butylcarbamoyl)phenyl]-2-oxobut-3-ynyl]benzamide?
The IUPAC name of N-tert-butyl-2-[4-[2-(tert-butylcarbamoyl)phenyl]-2-oxobut-3-ynyl]benzamide (CID 102147441) is N-tert-butyl-2-[4-[2-(tert-butylcarbamoyl)phenyl]-2-oxobut-3-ynyl]benzamide.
What is the SMILES notation for N-tert-butyl-2-[4-[2-(tert-butylcarbamoyl)phenyl]-2-oxobut-3-ynyl]benzamide?
The canonical SMILES for N-tert-butyl-2-[4-[2-(tert-butylcarbamoyl)phenyl]-2-oxobut-3-ynyl]benzamide is CC(C)(C)NC(=O)c1ccccc1C#CC(=O)Cc1ccccc1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[4-[2-(tert-butylcarbamoyl)phenyl]-2-oxobut-3-ynyl]benzamide?
The InChIKey is KMNRBJDRAVPRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-25(2,3)27-23(30)21-13-9-7-11-18(21)15-16-20(29)17-19-12-8-10-14-22(19)24(31)28-26(4,5)6/h7-14H,17H2,1-6H3,(H,27,30)(H,28,31).
What are the key properties of N-tert-butyl-2-[4-[2-(tert-butylcarbamoyl)phenyl]-2-oxobut-3-ynyl]benzamide?
N-tert-butyl-2-[4-[2-(tert-butylcarbamoyl)phenyl]-2-oxobut-3-ynyl]benzamide has a molecular weight of 418.54 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[2-(tert-butylcarbamoyl)phenyl]-2-oxobut-3-ynyl]benzamide is sourced from PubChem (CID 102147441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).