3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-ethylbut-2-enamide

C15H19Br2N3O3 — CID 3277242

IUPAC3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-ethylbut-2-enamide
SMILESCCNC(=O)C=C(C)NNC(=O)COc1cc(C)c(Br)cc1Br
InChIInChI=1S/C15H19Br2N3O3/c1-4-18-14(21)6-10(3)19-20-15(22)8-23-13-5-9(2)11(16)7-12(13)17/h5-7,19H,4,8H2,1-3H3,(H,18,21)(H,20,22)
InChIKeyIDGMXNXZSMOJES-UHFFFAOYSA-N
MW449.14 g/mol
LogP2.56
Rot. Bonds7

About 3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-ethylbut-2-enamide

3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-ethylbut-2-enamide (PubChem CID 3277242) has the molecular formula C15H19Br2N3O3 and a molecular weight of 449.14 g/mol. Its IUPAC name is 3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-ethylbut-2-enamide.

Molecular Properties

Compound Name3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-ethylbut-2-enamide
PubChem CID3277242
Molecular FormulaC15H19Br2N3O3
Molecular Weight449.14 g/mol
Exact Mass446.98
IUPAC Name3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-ethylbut-2-enamide
SMILESCCNC(=O)C=C(C)NNC(=O)COc1cc(C)c(Br)cc1Br
InChIInChI=1S/C15H19Br2N3O3/c1-4-18-14(21)6-10(3)19-20-15(22)8-23-13-5-9(2)11(16)7-12(13)17/h5-7,19H,4,8H2,1-3H3,(H,18,21)(H,20,22)
InChIKeyIDGMXNXZSMOJES-UHFFFAOYSA-N
XLogP2.56
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.14
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-N-(2-methylphenyl)but-2-enamide
CID 3482364
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
2-(4-bromo-2,5-dimethylphenoxy)-N-heptylacetamide
CID 3901238
3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-[4-(dimethylamino)phenyl]but-3-enamide
CID 3293783
(3Z)-N-[(4-chlorophenyl)methyl]-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 6156343
2-(2-bromo-5-methoxyphenoxy)-N-ethylacetamide
CID 172906966
(3Z)-N-(2-adamantyl)-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 6145836
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-2-(2-bromo-4-ethylphenoxy)acetohydrazide
CID 3343767
2-(2-bromo-4-ethylphenoxy)-N'-[2-(2,6-dimethylphenoxy)acetyl]acetohydrazide
CID 4504195
2-(2,4-dimethylphenoxy)-N-ethylacetamide
CID 965411
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(4-ethoxyphenyl)acetamide
CID 3280740
2-[[2-(2,4-dibromophenoxy)acetyl]amino]-N-ethylbenzamide
CID 4949434

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-ethylbut-2-enamide?
The IUPAC name of 3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-ethylbut-2-enamide (CID 3277242) is 3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-ethylbut-2-enamide.
What is the SMILES notation for 3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-ethylbut-2-enamide?
The canonical SMILES for 3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-ethylbut-2-enamide is CCNC(=O)C=C(C)NNC(=O)COc1cc(C)c(Br)cc1Br.
What is the InChIKey of 3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-ethylbut-2-enamide?
The InChIKey is IDGMXNXZSMOJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2N3O3/c1-4-18-14(21)6-10(3)19-20-15(22)8-23-13-5-9(2)11(16)7-12(13)17/h5-7,19H,4,8H2,1-3H3,(H,18,21)(H,20,22).
What are the key properties of 3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-ethylbut-2-enamide?
3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-ethylbut-2-enamide has a molecular weight of 449.14 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-ethylbut-2-enamide is sourced from PubChem (CID 3277242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).