N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide

C16H22BrNO2 — CID 114313578

IUPACN-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide
SMILESCCOc1ccc(NC(=O)C2CCCCC2)cc1CBr
InChIInChI=1S/C16H22BrNO2/c1-2-20-15-9-8-14(10-13(15)11-17)18-16(19)12-6-4-3-5-7-12/h8-10,12H,2-7,11H2,1H3,(H,18,19)
InChIKeyWESWSUZAXHVJIY-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.50
Rot. Bonds5

About N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide

N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide (PubChem CID 114313578) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide
PubChem CID114313578
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC NameN-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide
SMILESCCOc1ccc(NC(=O)C2CCCCC2)cc1CBr
InChIInChI=1S/C16H22BrNO2/c1-2-20-15-9-8-14(10-13(15)11-17)18-16(19)12-6-4-3-5-7-12/h8-10,12H,2-7,11H2,1H3,(H,18,19)
InChIKeyWESWSUZAXHVJIY-UHFFFAOYSA-N
XLogP4.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide
CID 114302888
N-(4-ethoxy-3-sulfamoylphenyl)cyclobutanecarboxamide
CID 43134013
N-[4-(2-ethoxyanilino)phenyl]cyclohexanecarboxamide
CID 112987589
N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]cyclohexanecarboxamide
CID 3546890
N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]cyclohexanecarboxamide
CID 176716608
N-[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]cyclohexanecarboxamide
CID 176716581
N-(3-bromo-4-methoxyphenyl)cyclopentanecarboxamide
CID 110776805
N-[3-(chloromethyl)-4-ethoxyphenyl]oxolane-3-carboxamide
CID 113272873
N-(3,4-dipropoxyphenyl)cyclobutanecarboxamide
CID 78779732
N-[3-(bromomethyl)-4-ethoxyphenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949703
N-[3-(bromomethyl)-4-ethoxyphenyl]-4-chlorobenzamide
CID 114313641
N-[3-(chloromethyl)-4-ethoxyphenyl]thiane-2-carboxamide
CID 114302927

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide (CID 114313578) is N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide is CCOc1ccc(NC(=O)C2CCCCC2)cc1CBr.
What is the InChIKey of N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide?
The InChIKey is WESWSUZAXHVJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-2-20-15-9-8-14(10-13(15)11-17)18-16(19)12-6-4-3-5-7-12/h8-10,12H,2-7,11H2,1H3,(H,18,19).
What are the key properties of N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide?
N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide has a molecular weight of 340.26 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 114313578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).