N-[2-(2,4-dimethylphenoxy)ethyl]-3-iodobenzamide

C17H18INO2 — CID 100514188

IUPACN-[2-(2,4-dimethylphenoxy)ethyl]-3-iodobenzamide
SMILESCc1ccc(OCCNC(=O)c2cccc(I)c2)c(C)c1
InChIInChI=1S/C17H18INO2/c1-12-6-7-16(13(2)10-12)21-9-8-19-17(20)14-4-3-5-15(18)11-14/h3-7,10-11H,8-9H2,1-2H3,(H,19,20)
InChIKeyHHEWMGFWNOTDQB-UHFFFAOYSA-N
MW395.24 g/mol
LogP3.72
Rot. Bonds5

About N-[2-(2,4-dimethylphenoxy)ethyl]-3-iodobenzamide

N-[2-(2,4-dimethylphenoxy)ethyl]-3-iodobenzamide (PubChem CID 100514188) has the molecular formula C17H18INO2 and a molecular weight of 395.24 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenoxy)ethyl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethylphenoxy)ethyl]-3-iodobenzamide
PubChem CID100514188
Molecular FormulaC17H18INO2
Molecular Weight395.24 g/mol
Exact Mass395.04
IUPAC NameN-[2-(2,4-dimethylphenoxy)ethyl]-3-iodobenzamide
SMILESCc1ccc(OCCNC(=O)c2cccc(I)c2)c(C)c1
InChIInChI=1S/C17H18INO2/c1-12-6-7-16(13(2)10-12)21-9-8-19-17(20)14-4-3-5-15(18)11-14/h3-7,10-11H,8-9H2,1-2H3,(H,19,20)
InChIKeyHHEWMGFWNOTDQB-UHFFFAOYSA-N
XLogP3.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(2,4-dimethylphenoxy)ethylcarbamoylamino]ethyl]benzamide
CID 36962711
3-(diethylsulfamoyl)-N-[2-(2,4-dimethylphenoxy)ethyl]benzamide
CID 9194405
N-[2-(2,4-dimethylphenoxy)ethyl]-2-hydroxybenzamide
CID 31448668
N-[2-(4-chloro-2-methylphenoxy)ethyl]-3-methoxybenzamide
CID 113102585
3-[2-(2,5-dimethylphenoxy)ethoxy]-N-(2-methoxyethyl)benzamide
CID 13387117
N-[2-(2,3-dimethoxyphenoxy)ethyl]-3-methylbenzamide
CID 113101912
N-[3-[2-(2,4-dimethylphenoxy)ethylamino]-3-oxopropyl]-2-methylbenzamide
CID 8531999
N-(2-acetamidoethyl)-3-iodobenzamide
CID 7942065
3-methyl-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzamide
CID 26845123
1-butyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973601
3-bromo-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide
CID 113100932
N-[2-(2,4-dimethylphenoxy)ethyl]-2-(2-fluorophenoxy)acetamide
CID 9011621

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethylphenoxy)ethyl]-3-iodobenzamide?
The IUPAC name of N-[2-(2,4-dimethylphenoxy)ethyl]-3-iodobenzamide (CID 100514188) is N-[2-(2,4-dimethylphenoxy)ethyl]-3-iodobenzamide.
What is the SMILES notation for N-[2-(2,4-dimethylphenoxy)ethyl]-3-iodobenzamide?
The canonical SMILES for N-[2-(2,4-dimethylphenoxy)ethyl]-3-iodobenzamide is Cc1ccc(OCCNC(=O)c2cccc(I)c2)c(C)c1.
What is the InChIKey of N-[2-(2,4-dimethylphenoxy)ethyl]-3-iodobenzamide?
The InChIKey is HHEWMGFWNOTDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO2/c1-12-6-7-16(13(2)10-12)21-9-8-19-17(20)14-4-3-5-15(18)11-14/h3-7,10-11H,8-9H2,1-2H3,(H,19,20).
What are the key properties of N-[2-(2,4-dimethylphenoxy)ethyl]-3-iodobenzamide?
N-[2-(2,4-dimethylphenoxy)ethyl]-3-iodobenzamide has a molecular weight of 395.24 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethylphenoxy)ethyl]-3-iodobenzamide is sourced from PubChem (CID 100514188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).