N-tert-butyl-2-[(E)-4-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxybut-3-enyl]benzamide

C26H34N2O3 — CID 5328109

IUPACN-tert-butyl-2-[(E)-4-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxybut-3-enyl]benzamide
SMILESCC(C)(C)NC(=O)c1ccccc1/C=C/C(O)Cc1ccccc1C(=O)NC(C)(C)C
InChIInChI=1S/C26H34N2O3/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/h7-16,20,29H,17H2,1-6H3,(H,27,30)(H,28,31)/b16-15+
InChIKeyZMJMEUBMSJAGCT-FOCLMDBBSA-N
MW422.57 g/mol
LogP4.36
Rot. Bonds6

About N-tert-butyl-2-[(E)-4-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxybut-3-enyl]benzamide

N-tert-butyl-2-[(E)-4-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxybut-3-enyl]benzamide (PubChem CID 5328109) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-tert-butyl-2-[(E)-4-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxybut-3-enyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(E)-4-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxybut-3-enyl]benzamide
PubChem CID5328109
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC NameN-tert-butyl-2-[(E)-4-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxybut-3-enyl]benzamide
SMILESCC(C)(C)NC(=O)c1ccccc1/C=C/C(O)Cc1ccccc1C(=O)NC(C)(C)C
InChIInChI=1S/C26H34N2O3/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/h7-16,20,29H,17H2,1-6H3,(H,27,30)(H,28,31)/b16-15+
InChIKeyZMJMEUBMSJAGCT-FOCLMDBBSA-N
XLogP4.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(E)-4-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxybut-3-enyl]benzamide?
The IUPAC name of N-tert-butyl-2-[(E)-4-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxybut-3-enyl]benzamide (CID 5328109) is N-tert-butyl-2-[(E)-4-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxybut-3-enyl]benzamide.
What is the SMILES notation for N-tert-butyl-2-[(E)-4-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxybut-3-enyl]benzamide?
The canonical SMILES for N-tert-butyl-2-[(E)-4-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxybut-3-enyl]benzamide is CC(C)(C)NC(=O)c1ccccc1/C=C/C(O)Cc1ccccc1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[(E)-4-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxybut-3-enyl]benzamide?
The InChIKey is ZMJMEUBMSJAGCT-FOCLMDBBSA-N. The full InChI is InChI=1S/C26H34N2O3/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/h7-16,20,29H,17H2,1-6H3,(H,27,30)(H,28,31)/b16-15+.
What are the key properties of N-tert-butyl-2-[(E)-4-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxybut-3-enyl]benzamide?
N-tert-butyl-2-[(E)-4-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxybut-3-enyl]benzamide has a molecular weight of 422.57 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(E)-4-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxybut-3-enyl]benzamide is sourced from PubChem (CID 5328109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).