2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

C17H14BrClN2O4 — CID 6058613

IUPAC2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)N/N=C\c2cc3c(cc2Cl)OCO3)c(Br)c1
InChIInChI=1S/C17H14BrClN2O4/c1-10-2-3-14(12(18)4-10)23-8-17(22)21-20-7-11-5-15-16(6-13(11)19)25-9-24-15/h2-7H,8-9H2,1H3,(H,21,22)/b20-7-
InChIKeyZNTQGZFYXLMEJM-SCDVKCJHSA-N
MW425.67 g/mol
LogP3.67
Rot. Bonds5

About 2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (PubChem CID 6058613) has the molecular formula C17H14BrClN2O4 and a molecular weight of 425.67 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
PubChem CID6058613
Molecular FormulaC17H14BrClN2O4
Molecular Weight425.67 g/mol
Exact Mass423.98
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)N/N=C\c2cc3c(cc2Cl)OCO3)c(Br)c1
InChIInChI=1S/C17H14BrClN2O4/c1-10-2-3-14(12(18)4-10)23-8-17(22)21-20-7-11-5-15-16(6-13(11)19)25-9-24-15/h2-7H,8-9H2,1H3,(H,21,22)/b20-7-
InChIKeyZNTQGZFYXLMEJM-SCDVKCJHSA-N
XLogP3.67
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.67
LogP ≤ 53.67
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-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 1165409
2-(2-bromo-4-methylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 135560356
2-(2-bromo-4-methylphenoxy)-N-[[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 5087700
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide
CID 38052163
2-(2-bromo-4-methylphenoxy)-N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19190660
2-(2-bromo-4-methylphenoxy)-N-[(Z)-furan-2-ylmethylideneamino]acetamide
CID 5377482
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 1368198
N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 5425784
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
CID 5332602
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126055349
2-(2-bromo-4-methylphenoxy)-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 19173271
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 6898858

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (CID 6058613) is 2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is Cc1ccc(OCC(=O)N/N=C\c2cc3c(cc2Cl)OCO3)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The InChIKey is ZNTQGZFYXLMEJM-SCDVKCJHSA-N. The full InChI is InChI=1S/C17H14BrClN2O4/c1-10-2-3-14(12(18)4-10)23-8-17(22)21-20-7-11-5-15-16(6-13(11)19)25-9-24-15/h2-7H,8-9H2,1H3,(H,21,22)/b20-7-.
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide has a molecular weight of 425.67 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is sourced from PubChem (CID 6058613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).