4-[2-[2-(2,4-ditert-butylphenoxy)acetyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide

C28H39N3O4 — CID 17356767

IUPAC4-[2-[2-(2,4-ditert-butylphenoxy)acetyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1C
InChIInChI=1S/C28H39N3O4/c1-18-9-11-21(15-19(18)2)29-24(32)13-14-25(33)30-31-26(34)17-35-23-12-10-20(27(3,4)5)16-22(23)28(6,7)8/h9-12,15-16H,13-14,17H2,1-8H3,(H,29,32)(H,30,33)(H,31,34)
InChIKeyBEXKPBWRHBPYBN-UHFFFAOYSA-N
MW481.64 g/mol
LogP4.84
Rot. Bonds7

About 4-[2-[2-(2,4-ditert-butylphenoxy)acetyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide

4-[2-[2-(2,4-ditert-butylphenoxy)acetyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide (PubChem CID 17356767) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is 4-[2-[2-(2,4-ditert-butylphenoxy)acetyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-[2-(2,4-ditert-butylphenoxy)acetyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
PubChem CID17356767
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Name4-[2-[2-(2,4-ditert-butylphenoxy)acetyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1C
InChIInChI=1S/C28H39N3O4/c1-18-9-11-21(15-19(18)2)29-24(32)13-14-25(33)30-31-26(34)17-35-23-12-10-20(27(3,4)5)16-22(23)28(6,7)8/h9-12,15-16H,13-14,17H2,1-8H3,(H,29,32)(H,30,33)(H,31,34)
InChIKeyBEXKPBWRHBPYBN-UHFFFAOYSA-N
XLogP4.84
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2,4-ditert-butylphenoxy)acetyl]-2-(3,4-dimethylphenoxy)propanehydrazide
CID 17169454
4-[2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 5167547
N'-[2-(2,4-ditert-butylphenoxy)acetyl]hexanehydrazide
CID 17356816
2-(2,4-ditert-butylphenoxy)-N-(2,5-dimethylphenyl)acetamide
CID 17356490
4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19201525
N-(3-acetylphenyl)-2-(2,4-ditert-butylphenoxy)acetamide
CID 17356505
3-bromo-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-4-methylbenzohydrazide
CID 17356781
N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2,4-ditert-butylphenoxy)acetohydrazide
CID 17356768
2-(2,4-ditert-butylphenoxy)-N-(4-phenoxyphenyl)acetamide
CID 17356474
N'-[2-(2,4-ditert-butylphenoxy)acetyl]-2-phenylacetohydrazide
CID 17356745
4-[2-[2-(2-tert-butylphenoxy)acetyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 17050893
2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide
CID 17233420

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2,4-ditert-butylphenoxy)acetyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-[2-(2,4-ditert-butylphenoxy)acetyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide (CID 17356767) is 4-[2-[2-(2,4-ditert-butylphenoxy)acetyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-[2-(2,4-ditert-butylphenoxy)acetyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-[2-(2,4-ditert-butylphenoxy)acetyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide is Cc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1C.
What is the InChIKey of 4-[2-[2-(2,4-ditert-butylphenoxy)acetyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide?
The InChIKey is BEXKPBWRHBPYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-18-9-11-21(15-19(18)2)29-24(32)13-14-25(33)30-31-26(34)17-35-23-12-10-20(27(3,4)5)16-22(23)28(6,7)8/h9-12,15-16H,13-14,17H2,1-8H3,(H,29,32)(H,30,33)(H,31,34).
What are the key properties of 4-[2-[2-(2,4-ditert-butylphenoxy)acetyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide?
4-[2-[2-(2,4-ditert-butylphenoxy)acetyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide has a molecular weight of 481.64 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2,4-ditert-butylphenoxy)acetyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 17356767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).