2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(6-isocyanopyridazin-3-yl)acetamide

C23H30N4O2 — CID 58892697

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(6-isocyanopyridazin-3-yl)acetamide
SMILES[C-]#[N+]c1ccc(NC(=O)COc2ccc(C(C)(C)CC)cc2C(C)(C)CC)nn1
InChIInChI=1S/C23H30N4O2/c1-8-22(3,4)16-10-11-18(17(14-16)23(5,6)9-2)29-15-21(28)25-20-13-12-19(24-7)26-27-20/h10-14H,8-9,15H2,1-6H3,(H,25,27,28)
InChIKeyUSEUQQUQHHPHNN-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.42
Rot. Bonds8

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(6-isocyanopyridazin-3-yl)acetamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(6-isocyanopyridazin-3-yl)acetamide (PubChem CID 58892697) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(6-isocyanopyridazin-3-yl)acetamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(6-isocyanopyridazin-3-yl)acetamide
PubChem CID58892697
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(6-isocyanopyridazin-3-yl)acetamide
SMILES[C-]#[N+]c1ccc(NC(=O)COc2ccc(C(C)(C)CC)cc2C(C)(C)CC)nn1
InChIInChI=1S/C23H30N4O2/c1-8-22(3,4)16-10-11-18(17(14-16)23(5,6)9-2)29-15-21(28)25-20-13-12-19(24-7)26-27-20/h10-14H,8-9,15H2,1-6H3,(H,25,27,28)
InChIKeyUSEUQQUQHHPHNN-UHFFFAOYSA-N
XLogP5.42
TPSA68.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(2-methylphenyl)acetamide
CID 3587302
4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide
CID 56698539
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide
CID 4164895
3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide
CID 3911356
2-[4-butan-2-yl-2-(2-methylbutan-2-yl)phenoxy]-N-(6-cyanopyridazin-3-yl)acetamide;ethane
CID 143030582
3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide
CID 22765488
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-tert-butyl-5-hydroxybenzamide
CID 19373450
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
CID 170848277
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-ol
CID 163614465
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
2,4-bis(2-methylbutan-2-yl)benzamide
CID 91508673

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(6-isocyanopyridazin-3-yl)acetamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(6-isocyanopyridazin-3-yl)acetamide (CID 58892697) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(6-isocyanopyridazin-3-yl)acetamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(6-isocyanopyridazin-3-yl)acetamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(6-isocyanopyridazin-3-yl)acetamide is [C-]#[N+]c1ccc(NC(=O)COc2ccc(C(C)(C)CC)cc2C(C)(C)CC)nn1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(6-isocyanopyridazin-3-yl)acetamide?
The InChIKey is USEUQQUQHHPHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-8-22(3,4)16-10-11-18(17(14-16)23(5,6)9-2)29-15-21(28)25-20-13-12-19(24-7)26-27-20/h10-14H,8-9,15H2,1-6H3,(H,25,27,28).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(6-isocyanopyridazin-3-yl)acetamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(6-isocyanopyridazin-3-yl)acetamide has a molecular weight of 394.52 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(6-isocyanopyridazin-3-yl)acetamide is sourced from PubChem (CID 58892697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).