N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

C14H17BrN2O5 — CID 135472796

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)cc(Br)c1O
InChIInChI=1S/C14H17BrN2O5/c1-14(21-3-4-22-14)7-12(18)17-16-8-9-5-10(15)13(19)11(6-9)20-2/h5-6,8,19H,3-4,7H2,1-2H3,(H,17,18)/b16-8+
InChIKeyMSWIIHQDWVEILY-LZYBPNLTSA-N
MW373.20 g/mol
LogP1.77
Rot. Bonds5

About N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (PubChem CID 135472796) has the molecular formula C14H17BrN2O5 and a molecular weight of 373.20 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
PubChem CID135472796
Molecular FormulaC14H17BrN2O5
Molecular Weight373.20 g/mol
Exact Mass372.03
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)cc(Br)c1O
InChIInChI=1S/C14H17BrN2O5/c1-14(21-3-4-22-14)7-12(18)17-16-8-9-5-10(15)13(19)11(6-9)20-2/h5-6,8,19H,3-4,7H2,1-2H3,(H,17,18)/b16-8+
InChIKeyMSWIIHQDWVEILY-LZYBPNLTSA-N
XLogP1.77
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-[(1E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylene]-3-(2-methylphenoxy)propanohydrazide
CID 135439751
Benzylidenehydrazine derivative, 23
CID 135883090
N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2-methyl-1,3-dioxolan-2-yl)acetohydrazide
CID 5334425
N'-(3-bromo-4-hydroxy-5-methoxybenzylidene)hexanohydrazide
CID 135401371
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
2-[N'-(3-Bromo-5-ethoxy-4-hydroxy-benzylidene)-hydrazino]-N-methyl-2-oxo-acetamide
CID 135464591
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 137007108
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxane-4-carboxamide
CID 137007109
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-cyanoacetamide
CID 780770
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 1368235
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]hexanamide
CID 1753971

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (CID 135472796) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is COc1cc(/C=N/NC(=O)CC2(C)OCCO2)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The InChIKey is MSWIIHQDWVEILY-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H17BrN2O5/c1-14(21-3-4-22-14)7-12(18)17-16-8-9-5-10(15)13(19)11(6-9)20-2/h5-6,8,19H,3-4,7H2,1-2H3,(H,17,18)/b16-8+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide has a molecular weight of 373.20 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is sourced from PubChem (CID 135472796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).