2-(4-bromo-2-methylphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C17H22BrNO2 — CID 1013886

IUPAC2-(4-bromo-2-methylphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCc1cc(Br)ccc1OCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C17H22BrNO2/c1-13-11-15(18)7-8-16(13)21-12-17(20)19-10-9-14-5-3-2-4-6-14/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,19,20)
InChIKeyOGYOCRHRSZVWQJ-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.14
Rot. Bonds6

About 2-(4-bromo-2-methylphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-(4-bromo-2-methylphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 1013886) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID1013886
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name2-(4-bromo-2-methylphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCc1cc(Br)ccc1OCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C17H22BrNO2/c1-13-11-15(18)7-8-16(13)21-12-17(20)19-10-9-14-5-3-2-4-6-14/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,19,20)
InChIKeyOGYOCRHRSZVWQJ-UHFFFAOYSA-N
XLogP4.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 1013886) is 2-(4-bromo-2-methylphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide is Cc1cc(Br)ccc1OCC(=O)NCCC1=CCCCC1.
What is the InChIKey of 2-(4-bromo-2-methylphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is OGYOCRHRSZVWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-13-11-15(18)7-8-16(13)21-12-17(20)19-10-9-14-5-3-2-4-6-14/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,19,20).
What are the key properties of 2-(4-bromo-2-methylphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-(4-bromo-2-methylphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 352.27 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 1013886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).