N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide

C17H16BrClN2O3 — CID 135643958

IUPACN-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
SMILESCc1cc(OCC(=O)N/N=C/c2cc(Br)cc(C)c2O)ccc1Cl
InChIInChI=1S/C17H16BrClN2O3/c1-10-6-14(3-4-15(10)19)24-9-16(22)21-20-8-12-7-13(18)5-11(2)17(12)23/h3-8,23H,9H2,1-2H3,(H,21,22)/b20-8+
InChIKeyDMWMTFBJUNFUNO-DNTJNYDQSA-N
MW411.68 g/mol
LogP3.95
Rot. Bonds5

About N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide

N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide (PubChem CID 135643958) has the molecular formula C17H16BrClN2O3 and a molecular weight of 411.68 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
PubChem CID135643958
Molecular FormulaC17H16BrClN2O3
Molecular Weight411.68 g/mol
Exact Mass410.00
IUPAC NameN-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
SMILESCc1cc(OCC(=O)N/N=C/c2cc(Br)cc(C)c2O)ccc1Cl
InChIInChI=1S/C17H16BrClN2O3/c1-10-6-14(3-4-15(10)19)24-9-16(22)21-20-8-12-7-13(18)5-11(2)17(12)23/h3-8,23H,9H2,1-2H3,(H,21,22)/b20-8+
InChIKeyDMWMTFBJUNFUNO-DNTJNYDQSA-N
XLogP3.95
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.68
LogP ≤ 53.95
H-Bond Donors ≤ 52
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

2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135607176
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 135644049
2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]acetamide
CID 135643954
N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135688686
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136661400
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 135873416
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 39819572
2-(4-chloro-3-methylphenoxy)-N-[(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 19167750
2-(4-chloro-3-methylphenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide
CID 5229956
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 39819272
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 135604322
2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]acetamide
CID 135643956

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide (CID 135643958) is N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide is Cc1cc(OCC(=O)N/N=C/c2cc(Br)cc(C)c2O)ccc1Cl.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide?
The InChIKey is DMWMTFBJUNFUNO-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H16BrClN2O3/c1-10-6-14(3-4-15(10)19)24-9-16(22)21-20-8-12-7-13(18)5-11(2)17(12)23/h3-8,23H,9H2,1-2H3,(H,21,22)/b20-8+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide?
N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide has a molecular weight of 411.68 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide is sourced from PubChem (CID 135643958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).