3-bromo-N'-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide

C21H25BrN2O4 — CID 17351938

IUPAC3-bromo-N'-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide
SMILESCc1cccc(OCC(=O)NNC(=O)c2ccc(OCC(C)C)c(Br)c2)c1C
InChIInChI=1S/C21H25BrN2O4/c1-13(2)11-27-19-9-8-16(10-17(19)22)21(26)24-23-20(25)12-28-18-7-5-6-14(3)15(18)4/h5-10,13H,11-12H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyVHSIDIKLKRRBSP-UHFFFAOYSA-N
MW449.35 g/mol
LogP3.94
Rot. Bonds7

About 3-bromo-N'-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide

3-bromo-N'-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide (PubChem CID 17351938) has the molecular formula C21H25BrN2O4 and a molecular weight of 449.35 g/mol. Its IUPAC name is 3-bromo-N'-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide.

Molecular Properties

Compound Name3-bromo-N'-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide
PubChem CID17351938
Molecular FormulaC21H25BrN2O4
Molecular Weight449.35 g/mol
Exact Mass448.10
IUPAC Name3-bromo-N'-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide
SMILESCc1cccc(OCC(=O)NNC(=O)c2ccc(OCC(C)C)c(Br)c2)c1C
InChIInChI=1S/C21H25BrN2O4/c1-13(2)11-27-19-9-8-16(10-17(19)22)21(26)24-23-20(25)12-28-18-7-5-6-14(3)15(18)4/h5-10,13H,11-12H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyVHSIDIKLKRRBSP-UHFFFAOYSA-N
XLogP3.94
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-N'-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide 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-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide
CID 17343943
3-bromo-4-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
CID 17339504
3-bromo-N'-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-4-(2-methylpropoxy)benzohydrazide
CID 17351871
3-bromo-N'-[2-(4-ethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide
CID 17351905
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051377
3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide
CID 17352513
3-bromo-N'-[2-(4-chlorophenyl)acetyl]-4-(2-methylpropoxy)benzohydrazide
CID 17351923
N'-[2-(4-bromo-2-methylphenoxy)acetyl]-3-(2-methylpropoxy)benzohydrazide
CID 17140458
3-bromo-N-methyl-4-(2-methylpropoxy)benzamide
CID 17351710
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17344044
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide
CID 4930169
3-bromo-4-(2-methylpropoxy)-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 17351934

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide?
The IUPAC name of 3-bromo-N'-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide (CID 17351938) is 3-bromo-N'-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide.
What is the SMILES notation for 3-bromo-N'-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide?
The canonical SMILES for 3-bromo-N'-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide is Cc1cccc(OCC(=O)NNC(=O)c2ccc(OCC(C)C)c(Br)c2)c1C.
What is the InChIKey of 3-bromo-N'-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide?
The InChIKey is VHSIDIKLKRRBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4/c1-13(2)11-27-19-9-8-16(10-17(19)22)21(26)24-23-20(25)12-28-18-7-5-6-14(3)15(18)4/h5-10,13H,11-12H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of 3-bromo-N'-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide?
3-bromo-N'-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide has a molecular weight of 449.35 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide is sourced from PubChem (CID 17351938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).