N-butan-2-yl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]benzamide

C26H36N2O3 — CID 54783884

IUPACN-butan-2-yl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]benzamide
SMILESCCC(C)NC(=O)c1cccc(NC(=O)C(C)(C)CCCOc2cc(C)ccc2C)c1
InChIInChI=1S/C26H36N2O3/c1-7-20(4)27-24(29)21-10-8-11-22(17-21)28-25(30)26(5,6)14-9-15-31-23-16-18(2)12-13-19(23)3/h8,10-13,16-17,20H,7,9,14-15H2,1-6H3,(H,27,29)(H,28,30)
InChIKeyFDVLIKCMOHEETH-UHFFFAOYSA-N
MW424.59 g/mol
LogP5.66
Rot. Bonds10

About N-butan-2-yl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]benzamide

N-butan-2-yl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]benzamide (PubChem CID 54783884) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-butan-2-yl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]benzamide
PubChem CID54783884
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC NameN-butan-2-yl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]benzamide
SMILESCCC(C)NC(=O)c1cccc(NC(=O)C(C)(C)CCCOc2cc(C)ccc2C)c1
InChIInChI=1S/C26H36N2O3/c1-7-20(4)27-24(29)21-10-8-11-22(17-21)28-25(30)26(5,6)14-9-15-31-23-16-18(2)12-13-19(23)3/h8,10-13,16-17,20H,7,9,14-15H2,1-6H3,(H,27,29)(H,28,30)
InChIKeyFDVLIKCMOHEETH-UHFFFAOYSA-N
XLogP5.66
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]pentanamide
CID 54783726
N-(3-chlorophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783647
N-[3-(azepane-1-carbonyl)phenyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783710
5-(2,5-dimethylphenoxy)-N-(3-fluorophenyl)-2,2-dimethylpentanamide
CID 54788669
N-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-N-methylbenzamide
CID 54783734
N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]benzamide
CID 54783799
3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 54784197
N-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide
CID 54784193
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[4-methyl-3-(propanoylamino)phenyl]pentanamide
CID 54783728
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(3-prop-2-enoxyphenyl)pentanamide
CID 54783872
N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784259
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 54784258

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]benzamide?
The IUPAC name of N-butan-2-yl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]benzamide (CID 54783884) is N-butan-2-yl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]benzamide.
What is the SMILES notation for N-butan-2-yl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]benzamide?
The canonical SMILES for N-butan-2-yl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]benzamide is CCC(C)NC(=O)c1cccc(NC(=O)C(C)(C)CCCOc2cc(C)ccc2C)c1.
What is the InChIKey of N-butan-2-yl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]benzamide?
The InChIKey is FDVLIKCMOHEETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-7-20(4)27-24(29)21-10-8-11-22(17-21)28-25(30)26(5,6)14-9-15-31-23-16-18(2)12-13-19(23)3/h8,10-13,16-17,20H,7,9,14-15H2,1-6H3,(H,27,29)(H,28,30).
What are the key properties of N-butan-2-yl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]benzamide?
N-butan-2-yl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]benzamide has a molecular weight of 424.59 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]benzamide is sourced from PubChem (CID 54783884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).