N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide

C18H16Br2N2O4 — CID 38052163

IUPACN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide
SMILESCc1cc(C)c(OCC(=O)N/N=C/c2cc3c(cc2Br)OCO3)c(Br)c1
InChIInChI=1S/C18H16Br2N2O4/c1-10-3-11(2)18(14(20)4-10)24-8-17(23)22-21-7-12-5-15-16(6-13(12)19)26-9-25-15/h3-7H,8-9H2,1-2H3,(H,22,23)/b21-7+
InChIKeyWSPMQAKHLLFOOR-QPSGOUHRSA-N
MW484.14 g/mol
LogP4.09
Rot. Bonds5

About N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide

N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide (PubChem CID 38052163) has the molecular formula C18H16Br2N2O4 and a molecular weight of 484.14 g/mol. Its IUPAC name is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide
PubChem CID38052163
Molecular FormulaC18H16Br2N2O4
Molecular Weight484.14 g/mol
Exact Mass481.95
IUPAC NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide
SMILESCc1cc(C)c(OCC(=O)N/N=C/c2cc3c(cc2Br)OCO3)c(Br)c1
InChIInChI=1S/C18H16Br2N2O4/c1-10-3-11(2)18(14(20)4-10)24-8-17(23)22-21-7-12-5-15-16(6-13(12)19)26-9-25-15/h3-7H,8-9H2,1-2H3,(H,22,23)/b21-7+
InChIKeyWSPMQAKHLLFOOR-QPSGOUHRSA-N
XLogP4.09
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.14
LogP ≤ 54.09
H-Bond Donors ≤ 51
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

2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]acetamide
CID 135716591
N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
CID 6162466
2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6058613
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 1368198
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 135822484
2-(2-bromo-4,6-dimethylphenoxy)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 28628688
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 135884101
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4149416
2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide
CID 5434198
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 28628696
2-(2-bromo-4,6-dimethylphenoxy)-N-[(4-hydroxy-3-iodophenyl)methylideneamino]acetamide
CID 3928116
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 39876586

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide?
The IUPAC name of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide (CID 38052163) is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide?
The canonical SMILES for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide is Cc1cc(C)c(OCC(=O)N/N=C/c2cc3c(cc2Br)OCO3)c(Br)c1.
What is the InChIKey of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide?
The InChIKey is WSPMQAKHLLFOOR-QPSGOUHRSA-N. The full InChI is InChI=1S/C18H16Br2N2O4/c1-10-3-11(2)18(14(20)4-10)24-8-17(23)22-21-7-12-5-15-16(6-13(12)19)26-9-25-15/h3-7H,8-9H2,1-2H3,(H,22,23)/b21-7+.
What are the key properties of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide?
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide has a molecular weight of 484.14 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide is sourced from PubChem (CID 38052163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).