N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide

C23H20BrN3O3 — CID 137127548

IUPACN-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
SMILESO=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)N/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C23H20BrN3O3/c24-19-11-12-21(28)18(13-19)15-25-27-22(29)14-20(16-7-3-1-4-8-16)26-23(30)17-9-5-2-6-10-17/h1-13,15,20,28H,14H2,(H,26,30)(H,27,29)/b25-15-/t20-/m0/s1
InChIKeyVXQZUJPIRKTKAN-FXONECCMSA-N
MW466.34 g/mol
LogP4.17
Rot. Bonds7

About N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide

N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 137127548) has the molecular formula C23H20BrN3O3 and a molecular weight of 466.34 g/mol. Its IUPAC name is N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
PubChem CID137127548
Molecular FormulaC23H20BrN3O3
Molecular Weight466.34 g/mol
Exact Mass465.07
IUPAC NameN-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
SMILESO=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)N/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C23H20BrN3O3/c24-19-11-12-21(28)18(13-19)15-25-27-22(29)14-20(16-7-3-1-4-8-16)26-23(30)17-9-5-2-6-10-17/h1-13,15,20,28H,14H2,(H,26,30)(H,27,29)/b25-15-/t20-/m0/s1
InChIKeyVXQZUJPIRKTKAN-FXONECCMSA-N
XLogP4.17
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 137120747
N-[(1S)-3-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 137127342
N-[(1R)-3-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 7032038
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-phenylbenzamide
CID 135738438
N-[(1S)-3-[(2Z)-2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 126011325
[4-[(Z)-[[(3S)-3-benzamido-3-phenylpropanoyl]hydrazinylidene]methyl]phenyl] acetate
CID 126006540
ethyl N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127338
N-[(1S)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 137120742
N-[(1S)-3-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 137127393
ethyl N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137022600
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-propan-2-ylbenzamide
CID 135684588
2-benzamido-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 136677269

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide (CID 137127548) is N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide is O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)N/N=C\c1cc(Br)ccc1O.
What is the InChIKey of N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is VXQZUJPIRKTKAN-FXONECCMSA-N. The full InChI is InChI=1S/C23H20BrN3O3/c24-19-11-12-21(28)18(13-19)15-25-27-22(29)14-20(16-7-3-1-4-8-16)26-23(30)17-9-5-2-6-10-17/h1-13,15,20,28H,14H2,(H,26,30)(H,27,29)/b25-15-/t20-/m0/s1.
What are the key properties of N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?
N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 466.34 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 137127548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).