2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide

C32H36Br2N4O4 — CID 4922524

IUPAC2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NN=Cc2ccc(C=NNC(=O)COc3ccc(C(C)(C)C)cc3Br)cc2)c(Br)c1
InChIInChI=1S/C32H36Br2N4O4/c1-31(2,3)23-11-13-27(25(33)15-23)41-19-29(39)37-35-17-21-7-9-22(10-8-21)18-36-38-30(40)20-42-28-14-12-24(16-26(28)34)32(4,5)6/h7-18H,19-20H2,1-6H3,(H,37,39)(H,38,40)
InChIKeyCIAZSZBMPOHGPB-UHFFFAOYSA-N
MW700.47 g/mol
LogP6.86
Rot. Bonds10

About 2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide

2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide (PubChem CID 4922524) has the molecular formula C32H36Br2N4O4 and a molecular weight of 700.47 g/mol. Its IUPAC name is 2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
PubChem CID4922524
Molecular FormulaC32H36Br2N4O4
Molecular Weight700.47 g/mol
Exact Mass698.11
IUPAC Name2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NN=Cc2ccc(C=NNC(=O)COc3ccc(C(C)(C)C)cc3Br)cc2)c(Br)c1
InChIInChI=1S/C32H36Br2N4O4/c1-31(2,3)23-11-13-27(25(33)15-23)41-19-29(39)37-35-17-21-7-9-22(10-8-21)18-36-38-30(40)20-42-28-14-12-24(16-26(28)34)32(4,5)6/h7-18H,19-20H2,1-6H3,(H,37,39)(H,38,40)
InChIKeyCIAZSZBMPOHGPB-UHFFFAOYSA-N
XLogP6.86
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.47
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromo-4-tert-butylphenoxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 4922177
2-(2-bromo-4-methylphenoxy)-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 19173271
2-(2-bromo-4-tert-butylphenoxy)-N-(naphthalen-2-ylmethylideneamino)acetamide
CID 4922186
2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6231186
2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide
CID 19207935
2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135588895
2-(2-bromo-4-methylphenoxy)-N-[[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 5087700
2-(2-bromo-4-tert-butylphenoxy)-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 4922179
2-(2-bromo-4-tert-butylphenoxy)-N-(thiophen-2-ylmethylideneamino)acetamide
CID 4922231
2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6231272
2-(4-tert-butyl-2-methylphenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135533037
2-(2-bromo-4-tert-butylphenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 4922143

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide (CID 4922524) is 2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide is CC(C)(C)c1ccc(OCC(=O)NN=Cc2ccc(C=NNC(=O)COc3ccc(C(C)(C)C)cc3Br)cc2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide?
The InChIKey is CIAZSZBMPOHGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Br2N4O4/c1-31(2,3)23-11-13-27(25(33)15-23)41-19-29(39)37-35-17-21-7-9-22(10-8-21)18-36-38-30(40)20-42-28-14-12-24(16-26(28)34)32(4,5)6/h7-18H,19-20H2,1-6H3,(H,37,39)(H,38,40).
What are the key properties of 2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide?
2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide has a molecular weight of 700.47 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 4922524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).