2-(4-bromo-3-methylphenoxy)-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide

C17H21BrN2O3 — CID 6130309

IUPAC2-(4-bromo-3-methylphenoxy)-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide
SMILESCc1cc(OCC(=O)N/N=C2\CC(=O)CC(C)(C)C2)ccc1Br
InChIInChI=1S/C17H21BrN2O3/c1-11-6-14(4-5-15(11)18)23-10-16(22)20-19-12-7-13(21)9-17(2,3)8-12/h4-6H,7-10H2,1-3H3,(H,20,22)/b19-12+
InChIKeyOKQGWPSKPFMBIR-XDHOZWIPSA-N
MW381.27 g/mol
LogP3.39
Rot. Bonds4

About 2-(4-bromo-3-methylphenoxy)-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide

2-(4-bromo-3-methylphenoxy)-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide (PubChem CID 6130309) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide
PubChem CID6130309
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Name2-(4-bromo-3-methylphenoxy)-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide
SMILESCc1cc(OCC(=O)N/N=C2\CC(=O)CC(C)(C)C2)ccc1Br
InChIInChI=1S/C17H21BrN2O3/c1-11-6-14(4-5-15(11)18)23-10-16(22)20-19-12-7-13(21)9-17(2,3)8-12/h4-6H,7-10H2,1-3H3,(H,20,22)/b19-12+
InChIKeyOKQGWPSKPFMBIR-XDHOZWIPSA-N
XLogP3.39
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylphenoxy)-N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide
CID 1011923
N-[(E)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-(2,5-dimethylphenoxy)acetamide
CID 5419588
N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-(2-propan-2-ylphenoxy)acetamide
CID 922595
2-(4-bromo-3-methylphenoxy)-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]acetamide
CID 6528002
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-ethylphenoxy)acetohydrazide
CID 3376998
N'-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-N-phenylbutanediamide
CID 5349687
3-bromo-N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzamide
CID 769816
2-(4-bromo-3-methylphenoxy)-N-[(2-chloro-4-fluorophenyl)methylideneamino]acetamide
CID 4980943
4-[(E)-[[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 19190233
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502708
2-(4-bromo-3-methylphenoxy)-N-butan-2-ylacetamide
CID 2949556
2-(4-bromo-3-methylphenoxy)-N-(4-methoxyphenyl)acetamide
CID 1010190

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide (CID 6130309) is 2-(4-bromo-3-methylphenoxy)-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide is Cc1cc(OCC(=O)N/N=C2\CC(=O)CC(C)(C)C2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide?
The InChIKey is OKQGWPSKPFMBIR-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c1-11-6-14(4-5-15(11)18)23-10-16(22)20-19-12-7-13(21)9-17(2,3)8-12/h4-6H,7-10H2,1-3H3,(H,20,22)/b19-12+.
What are the key properties of 2-(4-bromo-3-methylphenoxy)-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide?
2-(4-bromo-3-methylphenoxy)-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide has a molecular weight of 381.27 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide is sourced from PubChem (CID 6130309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).