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

C20H21BrClN3O5 — CID 3650888

IUPAC4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C20H21BrClN3O5/c1-2-29-15-6-4-14(5-7-15)23-18(26)9-10-19(27)24-25-20(28)12-30-17-8-3-13(21)11-16(17)22/h3-8,11H,2,9-10,12H2,1H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyOPJHXRMLDIAFJI-UHFFFAOYSA-N
MW498.76 g/mol
LogP3.45
Rot. Bonds9

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

4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide (PubChem CID 3650888) has the molecular formula C20H21BrClN3O5 and a molecular weight of 498.76 g/mol. Its IUPAC name is 4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
PubChem CID3650888
Molecular FormulaC20H21BrClN3O5
Molecular Weight498.76 g/mol
Exact Mass497.04
IUPAC Name4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C20H21BrClN3O5/c1-2-29-15-6-4-14(5-7-15)23-18(26)9-10-19(27)24-25-20(28)12-30-17-8-3-13(21)11-16(17)22/h3-8,11H,2,9-10,12H2,1H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyOPJHXRMLDIAFJI-UHFFFAOYSA-N
XLogP3.45
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.76
LogP ≤ 53.45
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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Related Compounds

4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid
CID 4632414
4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-N-ethylbenzamide
CID 17234319
ethyl 4-[2-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932707
2-(4-bromo-2-chlorophenoxy)-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 4631725
2-(4-bromo-2-chlorophenoxy)-N-[4-(diethylamino)phenyl]acetamide
CID 1015139
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]tetradecanehydrazide
CID 54792058
4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5119959
4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5119958
2-(4-bromo-2-chlorophenoxy)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide
CID 7313472
2-(4-bromo-2-chlorophenoxy)-N-(4-butan-2-ylphenyl)acetamide
CID 4623642
4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5118738
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-2-(4-bromo-2-propan-2-ylphenoxy)acetohydrazide
CID 17189105

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide (CID 3650888) is 4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide is CCOc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of 4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
The InChIKey is OPJHXRMLDIAFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O5/c1-2-29-15-6-4-14(5-7-15)23-18(26)9-10-19(27)24-25-20(28)12-30-17-8-3-13(21)11-16(17)22/h3-8,11H,2,9-10,12H2,1H3,(H,23,26)(H,24,27)(H,25,28).
What are the key properties of 4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide has a molecular weight of 498.76 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 3650888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).