4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide

C26H32N2O3 — CID 56698539

IUPAC4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)C#N)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C26H32N2O3/c1-7-25(3,4)19-11-14-23(21(15-19)26(5,6)8-2)31-17-24(30)28-20-12-9-18(10-13-20)22(29)16-27/h9-15H,7-8,17H2,1-6H3,(H,28,30)
InChIKeyOIBFOEXSKMIMNG-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.79
Rot. Bonds9

About 4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide

4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide (PubChem CID 56698539) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide.

Molecular Properties

Compound Name4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide
PubChem CID56698539
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)C#N)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C26H32N2O3/c1-7-25(3,4)19-11-14-23(21(15-19)26(5,6)8-2)31-17-24(30)28-20-12-9-18(10-13-20)22(29)16-27/h9-15H,7-8,17H2,1-6H3,(H,28,30)
InChIKeyOIBFOEXSKMIMNG-UHFFFAOYSA-N
XLogP5.79
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide
CID 3911356
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide
CID 4164895
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(2-methylphenyl)acetamide
CID 3587302
3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide
CID 22765488
propyl 4-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]benzoate
CID 17356495
N-(4-fluorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093193
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(6-isocyanopyridazin-3-yl)acetamide
CID 58892697
N-[(4-acetamidophenyl)methylideneamino]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 4098330
N-(4-bromophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093191
N-(4-tert-butylphenyl)-2-(4-cyano-2-ethoxyphenoxy)acetamide
CID 7993191
2-[4-(2-methylbutan-2-yl)phenoxy]-N-[4-(2-phenoxyethoxy)phenyl]acetamide
CID 17093306
4-tert-butyl-N-[4-[[2-(2-tert-butylphenoxy)acetyl]amino]phenyl]benzamide
CID 17235093

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide?
The IUPAC name of 4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide (CID 56698539) is 4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide.
What is the SMILES notation for 4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide?
The canonical SMILES for 4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide is CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)C#N)cc2)c(C(C)(C)CC)c1.
What is the InChIKey of 4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide?
The InChIKey is OIBFOEXSKMIMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-7-25(3,4)19-11-14-23(21(15-19)26(5,6)8-2)31-17-24(30)28-20-12-9-18(10-13-20)22(29)16-27/h9-15H,7-8,17H2,1-6H3,(H,28,30).
What are the key properties of 4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide?
4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide has a molecular weight of 420.55 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide is sourced from PubChem (CID 56698539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).