4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide

C20H22BrN3O5 — CID 5118738

IUPAC4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C20H22BrN3O5/c1-3-29-15-7-5-14(6-8-15)22-18(25)10-11-19(26)23-24-20(27)13-4-9-17(28-2)16(21)12-13/h4-9,12H,3,10-11H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyZMTINEQZPFUPLJ-UHFFFAOYSA-N
MW464.32 g/mol
LogP3.04
Rot. Bonds8

About 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide

4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide (PubChem CID 5118738) has the molecular formula C20H22BrN3O5 and a molecular weight of 464.32 g/mol. Its IUPAC name is 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
PubChem CID5118738
Molecular FormulaC20H22BrN3O5
Molecular Weight464.32 g/mol
Exact Mass463.07
IUPAC Name4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C20H22BrN3O5/c1-3-29-15-7-5-14(6-8-15)22-18(25)10-11-19(26)23-24-20(27)13-4-9-17(28-2)16(21)12-13/h4-9,12H,3,10-11H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyZMTINEQZPFUPLJ-UHFFFAOYSA-N
XLogP3.04
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 53.04
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

3-bromo-N'-(4-ethoxybenzoyl)-4-methoxybenzohydrazide
CID 4948726
1-N',9-N'-bis(3-bromo-4-methoxybenzoyl)nonanedihydrazide
CID 5241473
3-bromo-4-methoxy-N'-[2-(4-methylphenoxy)acetyl]benzohydrazide
CID 3368075
N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4501964
N-[4-[[(4-ethoxybenzoyl)amino]carbamoyl]phenyl]butanamide
CID 4948723
N-[4-[[(3-bromo-4-methoxybenzoyl)amino]carbamoyl]phenyl]acetamide
CID 5119214
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 46626323
4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 3650888
4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5119958
4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5119959
4-[2-[9-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-9-oxononanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5119960
3-bromo-4-ethoxy-N-(4-propoxyphenyl)benzamide
CID 17073835

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide (CID 5118738) is 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide is CCOc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
The InChIKey is ZMTINEQZPFUPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O5/c1-3-29-15-7-5-14(6-8-15)22-18(25)10-11-19(26)23-24-20(27)13-4-9-17(28-2)16(21)12-13/h4-9,12H,3,10-11H2,1-2H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide has a molecular weight of 464.32 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 5118738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).