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

C21H24Br2N4O3 — CID 3293783

IUPAC3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-[4-(dimethylamino)phenyl]but-3-enamide
SMILESC=C(CC(=O)Nc1ccc(N(C)C)cc1)NNC(=O)COc1cc(C)c(Br)cc1Br
InChIInChI=1S/C21H24Br2N4O3/c1-13-9-19(18(23)11-17(13)22)30-12-21(29)26-25-14(2)10-20(28)24-15-5-7-16(8-6-15)27(3)4/h5-9,11,25H,2,10,12H2,1,3-4H3,(H,24,28)(H,26,29)
InChIKeyDIUUFJYTBXKDOJ-UHFFFAOYSA-N
MW540.26 g/mol
LogP4.13
Rot. Bonds9

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

3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-[4-(dimethylamino)phenyl]but-3-enamide (PubChem CID 3293783) has the molecular formula C21H24Br2N4O3 and a molecular weight of 540.26 g/mol. Its IUPAC name is 3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-[4-(dimethylamino)phenyl]but-3-enamide.

Molecular Properties

Compound Name3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-[4-(dimethylamino)phenyl]but-3-enamide
PubChem CID3293783
Molecular FormulaC21H24Br2N4O3
Molecular Weight540.26 g/mol
Exact Mass538.02
IUPAC Name3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-[4-(dimethylamino)phenyl]but-3-enamide
SMILESC=C(CC(=O)Nc1ccc(N(C)C)cc1)NNC(=O)COc1cc(C)c(Br)cc1Br
InChIInChI=1S/C21H24Br2N4O3/c1-13-9-19(18(23)11-17(13)22)30-12-21(29)26-25-14(2)10-20(28)24-15-5-7-16(8-6-15)27(3)4/h5-9,11,25H,2,10,12H2,1,3-4H3,(H,24,28)(H,26,29)
InChIKeyDIUUFJYTBXKDOJ-UHFFFAOYSA-N
XLogP4.13
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.26
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(dimethylamino)phenyl]acetamide
CID 2194297
3-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-N-phenylbut-3-enamide
CID 4582933
2-(4-bromo-3,5-dimethylphenoxy)-N-[4-(dimethylamino)phenyl]acetamide
CID 1329079
N-[4-(dimethylamino)phenyl]-2-(2-methylphenoxy)acetamide
CID 2443872
N-[4-(dimethylamino)phenyl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 887503
3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide
CID 3105733
(3Z)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide
CID 6018411
3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide
CID 4135097
N-[4-(dimethylamino)phenyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 112978164
N-[4-[acetyl(methyl)amino]phenyl]-2-(2-bromo-4-tert-butylphenoxy)acetamide
CID 17350095
N'-[4-(dimethylamino)phenyl]-N-(4-methylphenyl)propanediamide
CID 108953119
N-[4-(dimethylamino)phenyl]-2-naphthalen-1-yloxyacetamide
CID 2327581

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-[4-(dimethylamino)phenyl]but-3-enamide?
The IUPAC name of 3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-[4-(dimethylamino)phenyl]but-3-enamide (CID 3293783) is 3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-[4-(dimethylamino)phenyl]but-3-enamide.
What is the SMILES notation for 3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-[4-(dimethylamino)phenyl]but-3-enamide?
The canonical SMILES for 3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-[4-(dimethylamino)phenyl]but-3-enamide is C=C(CC(=O)Nc1ccc(N(C)C)cc1)NNC(=O)COc1cc(C)c(Br)cc1Br.
What is the InChIKey of 3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-[4-(dimethylamino)phenyl]but-3-enamide?
The InChIKey is DIUUFJYTBXKDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Br2N4O3/c1-13-9-19(18(23)11-17(13)22)30-12-21(29)26-25-14(2)10-20(28)24-15-5-7-16(8-6-15)27(3)4/h5-9,11,25H,2,10,12H2,1,3-4H3,(H,24,28)(H,26,29).
What are the key properties of 3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-[4-(dimethylamino)phenyl]but-3-enamide?
3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-[4-(dimethylamino)phenyl]but-3-enamide has a molecular weight of 540.26 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinyl]-N-[4-(dimethylamino)phenyl]but-3-enamide is sourced from PubChem (CID 3293783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).