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

C19H19BrClN3O4 — CID 5176598

IUPAC4-[2-[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
SMILESCc1cc(Br)ccc1OCC(=O)NNC(=O)CCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C19H19BrClN3O4/c1-12-10-13(20)6-7-16(12)28-11-19(27)24-23-18(26)9-8-17(25)22-15-5-3-2-4-14(15)21/h2-7,10H,8-9,11H2,1H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyKWUDLYKFYIMWHX-UHFFFAOYSA-N
MW468.74 g/mol
LogP3.36
Rot. Bonds7

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

4-[2-[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide (PubChem CID 5176598) has the molecular formula C19H19BrClN3O4 and a molecular weight of 468.74 g/mol. Its IUPAC name is 4-[2-[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
PubChem CID5176598
Molecular FormulaC19H19BrClN3O4
Molecular Weight468.74 g/mol
Exact Mass467.02
IUPAC Name4-[2-[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
SMILESCc1cc(Br)ccc1OCC(=O)NNC(=O)CCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C19H19BrClN3O4/c1-12-10-13(20)6-7-16(12)28-11-19(27)24-23-18(26)9-8-17(25)22-15-5-3-2-4-14(15)21/h2-7,10H,8-9,11H2,1H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyKWUDLYKFYIMWHX-UHFFFAOYSA-N
XLogP3.36
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.74
LogP ≤ 53.36
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

4-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 3394735
N-(2-acetamidophenyl)-2-(4-bromo-2-methylphenoxy)acetamide
CID 1328492
4-[2-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 17051812
2-(4-bromo-2-methylphenoxy)-N-naphthalen-1-ylacetamide
CID 1328520
2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-N-ethylbenzamide
CID 4949446
4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 3341674
2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-N-methylbenzamide
CID 17354006
N-(5-bromo-2-methylphenyl)-2-(2-chlorophenoxy)acetamide
CID 55804154
N-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 3477654
4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 4501866
N-(2-aminophenyl)-3-(4-bromo-2-methylphenoxy)propanamide
CID 63213428
2-(4-bromo-2-methylphenoxy)-N'-[2-(2-bromo-4-phenylphenoxy)acetyl]acetohydrazide
CID 4960831

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide (CID 5176598) is 4-[2-[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide is Cc1cc(Br)ccc1OCC(=O)NNC(=O)CCC(=O)Nc1ccccc1Cl.
What is the InChIKey of 4-[2-[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide?
The InChIKey is KWUDLYKFYIMWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN3O4/c1-12-10-13(20)6-7-16(12)28-11-19(27)24-23-18(26)9-8-17(25)22-15-5-3-2-4-14(15)21/h2-7,10H,8-9,11H2,1H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of 4-[2-[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide?
4-[2-[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide has a molecular weight of 468.74 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide is sourced from PubChem (CID 5176598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).