N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide

C21H25BrN2O4 — CID 4953866

IUPACN'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
SMILESCc1cc(OCC(=O)NNC(=O)C(C)Oc2ccc(C(C)C)cc2)ccc1Br
InChIInChI=1S/C21H25BrN2O4/c1-13(2)16-5-7-17(8-6-16)28-15(4)21(26)24-23-20(25)12-27-18-9-10-19(22)14(3)11-18/h5-11,13,15H,12H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyQVZKQEWVXVMNSL-UHFFFAOYSA-N
MW449.35 g/mol
LogP3.87
Rot. Bonds7

About N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide

N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide (PubChem CID 4953866) has the molecular formula C21H25BrN2O4 and a molecular weight of 449.35 g/mol. Its IUPAC name is N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide.

Molecular Properties

Compound NameN'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
PubChem CID4953866
Molecular FormulaC21H25BrN2O4
Molecular Weight449.35 g/mol
Exact Mass448.10
IUPAC NameN'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
SMILESCc1cc(OCC(=O)NNC(=O)C(C)Oc2ccc(C(C)C)cc2)ccc1Br
InChIInChI=1S/C21H25BrN2O4/c1-13(2)16-5-7-17(8-6-16)28-15(4)21(26)24-23-20(25)12-27-18-9-10-19(22)14(3)11-18/h5-11,13,15H,12H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyQVZKQEWVXVMNSL-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502708
N'-[2-(3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
CID 4953842
(2S)-N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(2,4-dichlorophenoxy)propanehydrazide
CID 2268092
2-phenoxy-N'-[2-(4-propan-2-ylphenoxy)acetyl]propanehydrazide
CID 4940013
N'-[2-(2-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
CID 4953840
N'-[2-(3,4-dimethylphenoxy)propanoyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
CID 17169425
(2S)-N'-[2-(4-ethylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
CID 9241096
(2S)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
CID 9241041
(2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
CID 9240937
2-(4-chlorophenoxy)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]propanehydrazide
CID 4944212
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2-(4-ethylphenoxy)propanehydrazide
CID 4953417
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-4-butan-2-yloxybenzohydrazide
CID 17141421

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide?
The IUPAC name of N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide (CID 4953866) is N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide.
What is the SMILES notation for N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide?
The canonical SMILES for N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide is Cc1cc(OCC(=O)NNC(=O)C(C)Oc2ccc(C(C)C)cc2)ccc1Br.
What is the InChIKey of N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide?
The InChIKey is QVZKQEWVXVMNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4/c1-13(2)16-5-7-17(8-6-16)28-15(4)21(26)24-23-20(25)12-27-18-9-10-19(22)14(3)11-18/h5-11,13,15H,12H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide?
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide has a molecular weight of 449.35 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide is sourced from PubChem (CID 4953866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).