N-(cyclooctylideneamino)-2-(2,4-dibromo-6-methylphenoxy)acetamide

C17H22Br2N2O2 — CID 54786862

IUPACN-(cyclooctylideneamino)-2-(2,4-dibromo-6-methylphenoxy)acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NN=C1CCCCCCC1
InChIInChI=1S/C17H22Br2N2O2/c1-12-9-13(18)10-15(19)17(12)23-11-16(22)21-20-14-7-5-3-2-4-6-8-14/h9-10H,2-8,11H2,1H3,(H,21,22)
InChIKeyJICOMHKCPKUTIG-UHFFFAOYSA-N
MW446.18 g/mol
LogP5.12
Rot. Bonds4

About N-(cyclooctylideneamino)-2-(2,4-dibromo-6-methylphenoxy)acetamide

N-(cyclooctylideneamino)-2-(2,4-dibromo-6-methylphenoxy)acetamide (PubChem CID 54786862) has the molecular formula C17H22Br2N2O2 and a molecular weight of 446.18 g/mol. Its IUPAC name is N-(cyclooctylideneamino)-2-(2,4-dibromo-6-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-(cyclooctylideneamino)-2-(2,4-dibromo-6-methylphenoxy)acetamide
PubChem CID54786862
Molecular FormulaC17H22Br2N2O2
Molecular Weight446.18 g/mol
Exact Mass444.00
IUPAC NameN-(cyclooctylideneamino)-2-(2,4-dibromo-6-methylphenoxy)acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NN=C1CCCCCCC1
InChIInChI=1S/C17H22Br2N2O2/c1-12-9-13(18)10-15(19)17(12)23-11-16(22)21-20-14-7-5-3-2-4-6-8-14/h9-10H,2-8,11H2,1H3,(H,21,22)
InChIKeyJICOMHKCPKUTIG-UHFFFAOYSA-N
XLogP5.12
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.18
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,4-dibromo-6-methylphenoxy)-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]acetamide
CID 4924335
N-(cycloheptylideneamino)-2-(3,5-dimethylphenoxy)acetamide
CID 3379607
N-(azepane-1-carbothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3362720
2-(3-bromophenoxy)-N-(cyclododecylideneamino)acetamide
CID 4598925
N-(cyclooctylideneamino)-2-(4-methylphenoxy)acetamide
CID 54786886
N-(cyclopentylideneamino)-2-(2,5-dimethylphenoxy)acetamide
CID 921109
1-N',4-N'-bis[2-(2,4-dibromo-6-methylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide
CID 4927218
2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]ethylideneamino]acetamide
CID 2195651
2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-[(2E)-2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]ethylidene]amino]acetamide
CID 6894955
2-(2,4-dibromo-6-methylphenoxy)acetate
CID 6921474
N-(4-bromo-2-methylphenyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3489380
N-benzyl-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4504132

Frequently Asked Questions

What is the IUPAC name of N-(cyclooctylideneamino)-2-(2,4-dibromo-6-methylphenoxy)acetamide?
The IUPAC name of N-(cyclooctylideneamino)-2-(2,4-dibromo-6-methylphenoxy)acetamide (CID 54786862) is N-(cyclooctylideneamino)-2-(2,4-dibromo-6-methylphenoxy)acetamide.
What is the SMILES notation for N-(cyclooctylideneamino)-2-(2,4-dibromo-6-methylphenoxy)acetamide?
The canonical SMILES for N-(cyclooctylideneamino)-2-(2,4-dibromo-6-methylphenoxy)acetamide is Cc1cc(Br)cc(Br)c1OCC(=O)NN=C1CCCCCCC1.
What is the InChIKey of N-(cyclooctylideneamino)-2-(2,4-dibromo-6-methylphenoxy)acetamide?
The InChIKey is JICOMHKCPKUTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Br2N2O2/c1-12-9-13(18)10-15(19)17(12)23-11-16(22)21-20-14-7-5-3-2-4-6-8-14/h9-10H,2-8,11H2,1H3,(H,21,22).
What are the key properties of N-(cyclooctylideneamino)-2-(2,4-dibromo-6-methylphenoxy)acetamide?
N-(cyclooctylideneamino)-2-(2,4-dibromo-6-methylphenoxy)acetamide has a molecular weight of 446.18 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclooctylideneamino)-2-(2,4-dibromo-6-methylphenoxy)acetamide is sourced from PubChem (CID 54786862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).