2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-1,1-diphenylpropan-2-ylideneamino]acetamide

C27H29BrN2O2 — CID 54785246

IUPAC2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-1,1-diphenylpropan-2-ylideneamino]acetamide
SMILESC/C(=N\NC(=O)COc1ccc(C(C)(C)C)cc1Br)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29BrN2O2/c1-19(26(20-11-7-5-8-12-20)21-13-9-6-10-14-21)29-30-25(31)18-32-24-16-15-22(17-23(24)28)27(2,3)4/h5-17,26H,18H2,1-4H3,(H,30,31)/b29-19+
InChIKeyIGCFDSTYLUYTOV-VUTHCHCSSA-N
MW493.45 g/mol
LogP6.45
Rot. Bonds7

About 2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-1,1-diphenylpropan-2-ylideneamino]acetamide

2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-1,1-diphenylpropan-2-ylideneamino]acetamide (PubChem CID 54785246) has the molecular formula C27H29BrN2O2 and a molecular weight of 493.45 g/mol. Its IUPAC name is 2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-1,1-diphenylpropan-2-ylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-1,1-diphenylpropan-2-ylideneamino]acetamide
PubChem CID54785246
Molecular FormulaC27H29BrN2O2
Molecular Weight493.45 g/mol
Exact Mass492.14
IUPAC Name2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-1,1-diphenylpropan-2-ylideneamino]acetamide
SMILESC/C(=N\NC(=O)COc1ccc(C(C)(C)C)cc1Br)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29BrN2O2/c1-19(26(20-11-7-5-8-12-20)21-13-9-6-10-14-21)29-30-25(31)18-32-24-16-15-22(17-23(24)28)27(2,3)4/h5-17,26H,18H2,1-4H3,(H,30,31)/b29-19+
InChIKeyIGCFDSTYLUYTOV-VUTHCHCSSA-N
XLogP6.45
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[(E)-1,1-diphenylpropan-2-ylideneamino]acetamide
CID 54785241
2-(2-chlorophenoxy)-N-[(E)-1,1-diphenylpropan-2-ylideneamino]acetamide
CID 54785318
2-(1-bromonaphthalen-2-yl)oxy-N-[(E)-1,1-diphenylpropan-2-ylideneamino]acetamide
CID 54785322
2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135588895
2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 4922524
2-(2-butan-2-ylphenoxy)-N-[(E)-1,1-diphenylpropan-2-ylideneamino]acetamide
CID 54785277
2-(2-bromo-4-tert-butylphenoxy)-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 4922179
2-(2-bromo-4-tert-butylphenoxy)-N'-[2-(2-phenylphenoxy)acetyl]acetohydrazide
CID 17350300
1-N',9-N'-bis[2-(2-bromo-4-tert-butylphenoxy)acetyl]nonanedihydrazide
CID 4922528
2-(2-bromo-4-tert-butylphenoxy)-N-(2-propan-2-yloxyphenyl)acetamide
CID 17150986
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-phenoxypropanehydrazide
CID 4940151
2-(2-bromo-4-tert-butylphenoxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 4922177

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-1,1-diphenylpropan-2-ylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-1,1-diphenylpropan-2-ylideneamino]acetamide (CID 54785246) is 2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-1,1-diphenylpropan-2-ylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-1,1-diphenylpropan-2-ylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-1,1-diphenylpropan-2-ylideneamino]acetamide is C/C(=N\NC(=O)COc1ccc(C(C)(C)C)cc1Br)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-1,1-diphenylpropan-2-ylideneamino]acetamide?
The InChIKey is IGCFDSTYLUYTOV-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H29BrN2O2/c1-19(26(20-11-7-5-8-12-20)21-13-9-6-10-14-21)29-30-25(31)18-32-24-16-15-22(17-23(24)28)27(2,3)4/h5-17,26H,18H2,1-4H3,(H,30,31)/b29-19+.
What are the key properties of 2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-1,1-diphenylpropan-2-ylideneamino]acetamide?
2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-1,1-diphenylpropan-2-ylideneamino]acetamide has a molecular weight of 493.45 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-1,1-diphenylpropan-2-ylideneamino]acetamide is sourced from PubChem (CID 54785246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).