2-bromo-N-[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

C18H18BrN3O3 — CID 4216043

IUPAC2-bromo-N-[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCc1cc(C=NNC(=O)CNC(=O)c2ccccc2Br)cc(C)c1O
InChIInChI=1S/C18H18BrN3O3/c1-11-7-13(8-12(2)17(11)24)9-21-22-16(23)10-20-18(25)14-5-3-4-6-15(14)19/h3-9,24H,10H2,1-2H3,(H,20,25)(H,22,23)
InChIKeyZUFCKVVQSOGDFO-UHFFFAOYSA-N
MW404.26 g/mol
LogP2.65
Rot. Bonds5

About 2-bromo-N-[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

2-bromo-N-[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 4216043) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is 2-bromo-N-[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID4216043
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Name2-bromo-N-[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCc1cc(C=NNC(=O)CNC(=O)c2ccccc2Br)cc(C)c1O
InChIInChI=1S/C18H18BrN3O3/c1-11-7-13(8-12(2)17(11)24)9-21-22-16(23)10-20-18(25)14-5-3-4-6-15(14)19/h3-9,24H,10H2,1-2H3,(H,20,25)(H,22,23)
InChIKeyZUFCKVVQSOGDFO-UHFFFAOYSA-N
XLogP2.65
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[2-[2-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3379679
2-bromo-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 2131603
2-bromo-N-[1-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 4241843
2-bromo-N-[2-[(2E)-2-(furan-3-ylmethylidene)hydrazinyl]-2-oxoethyl]benzamide
CID 46502016
2-bromo-N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 136720747
[4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 3503807
2-bromo-N-[2-[2-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 129441190
2-bromo-N-[2-[2-[(2,4-dioxo-1H-pyrimidin-6-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4265295
[4-[(Z)-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6073668
2-chloro-N-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 4002314
2-bromo-N-[2-oxo-2-[2-[(2,4,6-trinitrophenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 4914226
4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-N-hydroxy-2-methylbenzamide
CID 168908017

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 2-bromo-N-[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 4216043) is 2-bromo-N-[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is Cc1cc(C=NNC(=O)CNC(=O)c2ccccc2Br)cc(C)c1O.
What is the InChIKey of 2-bromo-N-[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is ZUFCKVVQSOGDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c1-11-7-13(8-12(2)17(11)24)9-21-22-16(23)10-20-18(25)14-5-3-4-6-15(14)19/h3-9,24H,10H2,1-2H3,(H,20,25)(H,22,23).
What are the key properties of 2-bromo-N-[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
2-bromo-N-[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 404.26 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 4216043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).