N-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide

C23H22BrN3O3 — CID 169383368

IUPACN-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide
SMILESCOc1cc(C=NNc2ccccc2)c(Br)cc1OCC(=O)NCc1ccccc1
InChIInChI=1S/C23H22BrN3O3/c1-29-21-12-18(15-26-27-19-10-6-3-7-11-19)20(24)13-22(21)30-16-23(28)25-14-17-8-4-2-5-9-17/h2-13,15,27H,14,16H2,1H3,(H,25,28)
InChIKeyKMFXFRUIFWLBSZ-UHFFFAOYSA-N
MW468.35 g/mol
LogP4.60
Rot. Bonds9

About N-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide

N-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide (PubChem CID 169383368) has the molecular formula C23H22BrN3O3 and a molecular weight of 468.35 g/mol. Its IUPAC name is N-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide
PubChem CID169383368
Molecular FormulaC23H22BrN3O3
Molecular Weight468.35 g/mol
Exact Mass467.08
IUPAC NameN-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide
SMILESCOc1cc(C=NNc2ccccc2)c(Br)cc1OCC(=O)NCc1ccccc1
InChIInChI=1S/C23H22BrN3O3/c1-29-21-12-18(15-26-27-19-10-6-3-7-11-19)20(24)13-22(21)30-16-23(28)25-14-17-8-4-2-5-9-17/h2-13,15,27H,14,16H2,1H3,(H,25,28)
InChIKeyKMFXFRUIFWLBSZ-UHFFFAOYSA-N
XLogP4.60
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[5-bromo-2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide
CID 169383375
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-[(3-chlorophenyl)methyl]acetamide
CID 7568660
2-[5-bromo-4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-phenylacetamide
CID 57365578
3-[(2Z)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 19580133
[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate
CID 169383922
2-[5-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 6185154
4-bromo-2-methoxy-5-[(phenylhydrazinylidene)methyl]phenol
CID 169381526
2-[2-[[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621676
N-benzyl-2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]acetamide
CID 57365590
2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168572579
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126196560
[(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]urea
CID 19617566

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide (CID 169383368) is N-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide is COc1cc(C=NNc2ccccc2)c(Br)cc1OCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide?
The InChIKey is KMFXFRUIFWLBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O3/c1-29-21-12-18(15-26-27-19-10-6-3-7-11-19)20(24)13-22(21)30-16-23(28)25-14-17-8-4-2-5-9-17/h2-13,15,27H,14,16H2,1H3,(H,25,28).
What are the key properties of N-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide?
N-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide has a molecular weight of 468.35 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 169383368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).