4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide

C21H24BrN3O5 — CID 5165670

IUPAC4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccc(C)cc2Br)cc1
InChIInChI=1S/C21H24BrN3O5/c1-3-29-16-7-5-15(6-8-16)23-19(26)10-11-20(27)24-25-21(28)13-30-18-9-4-14(2)12-17(18)22/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyGWDVDVHZMNSFIM-UHFFFAOYSA-N
MW478.34 g/mol
LogP3.10
Rot. Bonds9

About 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide

4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide (PubChem CID 5165670) has the molecular formula C21H24BrN3O5 and a molecular weight of 478.34 g/mol. Its IUPAC name is 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
PubChem CID5165670
Molecular FormulaC21H24BrN3O5
Molecular Weight478.34 g/mol
Exact Mass477.09
IUPAC Name4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccc(C)cc2Br)cc1
InChIInChI=1S/C21H24BrN3O5/c1-3-29-16-7-5-15(6-8-16)23-19(26)10-11-20(27)24-25-21(28)13-30-18-9-4-14(2)12-17(18)22/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyGWDVDVHZMNSFIM-UHFFFAOYSA-N
XLogP3.10
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide (CID 5165670) is 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide is CCOc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccc(C)cc2Br)cc1.
What is the InChIKey of 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
The InChIKey is GWDVDVHZMNSFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O5/c1-3-29-16-7-5-15(6-8-16)23-19(26)10-11-20(27)24-25-21(28)13-30-18-9-4-14(2)12-17(18)22/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,26)(H,24,27)(H,25,28).
What are the key properties of 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide has a molecular weight of 478.34 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 5165670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).