N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide

C21H25BrN2O6 — CID 17189073

IUPACN'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)COc2ccc(Br)cc2C(C)C)cc(OC)c1OC
InChIInChI=1S/C21H25BrN2O6/c1-12(2)15-10-14(22)6-7-16(15)30-11-19(25)23-24-21(26)13-8-17(27-3)20(29-5)18(9-13)28-4/h6-10,12H,11H2,1-5H3,(H,23,25)(H,24,26)
InChIKeyHKDUEALMWRXVAE-UHFFFAOYSA-N
MW481.34 g/mol
LogP3.44
Rot. Bonds8

About N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide

N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide (PubChem CID 17189073) has the molecular formula C21H25BrN2O6 and a molecular weight of 481.34 g/mol. Its IUPAC name is N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide
PubChem CID17189073
Molecular FormulaC21H25BrN2O6
Molecular Weight481.34 g/mol
Exact Mass480.09
IUPAC NameN'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)COc2ccc(Br)cc2C(C)C)cc(OC)c1OC
InChIInChI=1S/C21H25BrN2O6/c1-12(2)15-10-14(22)6-7-16(15)30-11-19(25)23-24-21(26)13-8-17(27-3)20(29-5)18(9-13)28-4/h6-10,12H,11H2,1-5H3,(H,23,25)(H,24,26)
InChIKeyHKDUEALMWRXVAE-UHFFFAOYSA-N
XLogP3.44
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 17189087
N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide
CID 17051826
2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 19207996
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-2-(4-bromo-2-propan-2-ylphenoxy)acetohydrazide
CID 17189105
2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 4505740
N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-2,4-dichlorobenzohydrazide
CID 17189044
N'-[2-(2,4-dichlorophenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide
CID 2818575
N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 17189052
2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 3494956
5-bromo-2-methoxy-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 17094394
2-(4-bromo-2-propan-2-ylphenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 115401934
2-(4-bromo-2-propan-2-ylphenoxy)-N-(3-methylbutyl)acetamide
CID 115401978

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide?
The IUPAC name of N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide (CID 17189073) is N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide.
What is the SMILES notation for N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide?
The canonical SMILES for N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide is COc1cc(C(=O)NNC(=O)COc2ccc(Br)cc2C(C)C)cc(OC)c1OC.
What is the InChIKey of N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide?
The InChIKey is HKDUEALMWRXVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O6/c1-12(2)15-10-14(22)6-7-16(15)30-11-19(25)23-24-21(26)13-8-17(27-3)20(29-5)18(9-13)28-4/h6-10,12H,11H2,1-5H3,(H,23,25)(H,24,26).
What are the key properties of N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide?
N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide has a molecular weight of 481.34 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide is sourced from PubChem (CID 17189073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).