(3Z)-N-(2-adamantyl)-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide

C23H29Br2N3O3 — CID 6145836

IUPAC(3Z)-N-(2-adamantyl)-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide
SMILESC/C(CC(=O)NC1C2CC3CC(C2)CC1C3)=N/NC(=O)COc1cc(C)c(Br)cc1Br
InChIInChI=1S/C23H29Br2N3O3/c1-12-3-20(19(25)10-18(12)24)31-11-22(30)28-27-13(2)4-21(29)26-23-16-6-14-5-15(8-16)9-17(23)7-14/h3,10,14-17,23H,4-9,11H2,1-2H3,(H,26,29)(H,28,30)/b27-13-
InChIKeyWEUAORFUKDXEHZ-WKIKZPBSSA-N
MW555.31 g/mol
LogP4.72
Rot. Bonds7

About (3Z)-N-(2-adamantyl)-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide

(3Z)-N-(2-adamantyl)-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide (PubChem CID 6145836) has the molecular formula C23H29Br2N3O3 and a molecular weight of 555.31 g/mol. Its IUPAC name is (3Z)-N-(2-adamantyl)-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide.

Molecular Properties

Compound Name(3Z)-N-(2-adamantyl)-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide
PubChem CID6145836
Molecular FormulaC23H29Br2N3O3
Molecular Weight555.31 g/mol
Exact Mass553.06
IUPAC Name(3Z)-N-(2-adamantyl)-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide
SMILESC/C(CC(=O)NC1C2CC3CC(C2)CC1C3)=N/NC(=O)COc1cc(C)c(Br)cc1Br
InChIInChI=1S/C23H29Br2N3O3/c1-12-3-20(19(25)10-18(12)24)31-11-22(30)28-27-13(2)4-21(29)26-23-16-6-14-5-15(8-16)9-17(23)7-14/h3,10,14-17,23H,4-9,11H2,1-2H3,(H,26,29)(H,28,30)/b27-13-
InChIKeyWEUAORFUKDXEHZ-WKIKZPBSSA-N
XLogP4.72
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.31
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3Z)-N-(2-adamantyl)-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-adamantyl)-2-(2-bromo-4-methylphenoxy)acetamide
CID 1370294
3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)butanamide
CID 4592641
(3Z)-N-[(4-chlorophenyl)methyl]-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 6156343
N-(2-adamantyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 2268550
N-(1-adamantyl)-2-(4-bromo-2,5-dimethylphenoxy)acetamide
CID 5022507
N-[(E)-[4-(2-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-tert-butylbenzamide
CID 56696355
(3E)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide
CID 6322490
(3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide
CID 6294058
(3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[(2S)-butan-2-yl]butanamide
CID 7219126
N-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 4147649
3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-bromophenyl)butanamide
CID 3635188
3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide
CID 3105733

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-(2-adamantyl)-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide?
The IUPAC name of (3Z)-N-(2-adamantyl)-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide (CID 6145836) is (3Z)-N-(2-adamantyl)-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide.
What is the SMILES notation for (3Z)-N-(2-adamantyl)-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide?
The canonical SMILES for (3Z)-N-(2-adamantyl)-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide is C/C(CC(=O)NC1C2CC3CC(C2)CC1C3)=N/NC(=O)COc1cc(C)c(Br)cc1Br.
What is the InChIKey of (3Z)-N-(2-adamantyl)-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide?
The InChIKey is WEUAORFUKDXEHZ-WKIKZPBSSA-N. The full InChI is InChI=1S/C23H29Br2N3O3/c1-12-3-20(19(25)10-18(12)24)31-11-22(30)28-27-13(2)4-21(29)26-23-16-6-14-5-15(8-16)9-17(23)7-14/h3,10,14-17,23H,4-9,11H2,1-2H3,(H,26,29)(H,28,30)/b27-13-.
What are the key properties of (3Z)-N-(2-adamantyl)-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide?
(3Z)-N-(2-adamantyl)-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide has a molecular weight of 555.31 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-(2-adamantyl)-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide is sourced from PubChem (CID 6145836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).