N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methylphenoxy)propanamide

C18H19BrN2O4 — CID 135439751

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methylphenoxy)propanamide
SMILESCOc1cc(/C=N/NC(=O)CCOc2ccccc2C)cc(Br)c1O
InChIInChI=1S/C18H19BrN2O4/c1-12-5-3-4-6-15(12)25-8-7-17(22)21-20-11-13-9-14(19)18(23)16(10-13)24-2/h3-6,9-11,23H,7-8H2,1-2H3,(H,21,22)/b20-11+
InChIKeyQGSDFMYNTWPQMN-RGVLZGJSSA-N
MW407.26 g/mol
LogP3.39
Rot. Bonds7

About N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methylphenoxy)propanamide

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methylphenoxy)propanamide (PubChem CID 135439751) has the molecular formula C18H19BrN2O4 and a molecular weight of 407.26 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methylphenoxy)propanamide
PubChem CID135439751
Molecular FormulaC18H19BrN2O4
Molecular Weight407.26 g/mol
Exact Mass406.05
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methylphenoxy)propanamide
SMILESCOc1cc(/C=N/NC(=O)CCOc2ccccc2C)cc(Br)c1O
InChIInChI=1S/C18H19BrN2O4/c1-12-5-3-4-6-15(12)25-8-7-17(22)21-20-11-13-9-14(19)18(23)16(10-13)24-2/h3-6,9-11,23H,7-8H2,1-2H3,(H,21,22)/b20-11+
InChIKeyQGSDFMYNTWPQMN-RGVLZGJSSA-N
XLogP3.39
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-phenylacetohydrazide
CID 135536260
4-(Benzyloxy)-3-bromo-5-ethoxybenzaldehyde semicarbazone
CID 5347995
3-Bromo-5-methoxy-4-[(2-methylbenzyl)oxy]benzaldehyde semicarbazone
CID 6872720
(2E)-2-{3-bromo-5-ethoxy-4-[(2-fluorobenzyl)oxy]benzylidene}hydrazinecarboxamide
CID 5349789
N'-(3-bromo-4-hydroxy-5-methoxybenzylidene)hexanohydrazide
CID 135401371
[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 6872817
N'-(3-Bromo-4-hydroxy-5-methoxybenzylidene)-2-hydroxybenzohydrazide
CID 135642476
N-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 1349845
N'-(3,4-dimethoxybenzylidene)-3-(2-methylphenoxy)propanohydrazide
CID 6876665
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135433204
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-cyanoacetohydrazide
CID 135460493
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(2-methyl-1,3-dioxolan-2-yl)acetohydrazide
CID 135472796

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methylphenoxy)propanamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methylphenoxy)propanamide (CID 135439751) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methylphenoxy)propanamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methylphenoxy)propanamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methylphenoxy)propanamide is COc1cc(/C=N/NC(=O)CCOc2ccccc2C)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methylphenoxy)propanamide?
The InChIKey is QGSDFMYNTWPQMN-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H19BrN2O4/c1-12-5-3-4-6-15(12)25-8-7-17(22)21-20-11-13-9-14(19)18(23)16(10-13)24-2/h3-6,9-11,23H,7-8H2,1-2H3,(H,21,22)/b20-11+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methylphenoxy)propanamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methylphenoxy)propanamide has a molecular weight of 407.26 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methylphenoxy)propanamide is sourced from PubChem (CID 135439751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).